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GABA

Athanor · official

C4H9NO2 · 103.12 g/mol

IUPAC name: 4-aminobutanoic acid

Also called gamma-aminobutyric acid, 4-aminobutanoic acid, piperidinic acid

Amino acids
Open in Athanor
The structure of GABA
Drawn from its SMILES with RDKit

Names and identifiers

IUPAC name
4-aminobutanoic acid
Synonyms
gamma-aminobutyric acid, 4-aminobutanoic acid, piperidinic acid
+ 37 more

Piperidic acid, Piperidinic acid, Aminalon, Gaballon, Mielomade, Gamarex, Gammalon, Gammar, Gammasol, butanoic acid, 4-amino-, Gammalone, Butyric acid, 4-amino-, gamma-Aminobutanoic acid, Immu-G, gamma-amino-n-butyric acid, Gammagee, Gamulin, 4-aminobutyrate, gamma-Aminobuttersaeure, omega-Aminobutyric acid, 4-aminobutanoate, Aminalone, Factor I, 4Abu, gamma Aminobutyric acid, 2ACZ6IPC6I, Aminobutyric acid, gamma-, NSC-27418, CHEBI:16865, Acid, Aminobutyric, gamma-amino-butyric acid, Therafeldamine, Theraproxen, GABA Phenolic, Therapentin-60, Theraprofen-60, Theraprofen-90

Molecular formula
C4H9NO2
Empirical formula
C4H9NO2
Molecular weight
103.12 g/mol
Exact mass
103.06333
CAS number
56-12-2
PubChem CID
119
Canonical SMILES
C(CC(=O)O)CN
Isomeric SMILES
C(CC(=O)O)CN
InChI
InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)
InChIKey
BTCSSZJGUNDROE-UHFFFAOYSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Calculated

Heavy atoms
7
Rings
0
Aromatic rings
0
Fraction sp³ carbons (Fsp3)
0.75
H-bond donors
2
H-bond acceptors
2 computed here · PubChem 3
Rotatable bonds
3
TPSA (Ų)
63.3
Formal charge
0
XLogP3
-3.2 PubChem
Complexity
62 PubChem
Stereocenters
None
Double-bond geometry
None specified
Point group
C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

  • C46.59%
  • H8.80%
  • N13.58%
  • O31.03%

Isotope pattern

100%103.0634.9%104.066105.068

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P
-0.19 Crippen (Wildman and Crippen 1999)
log S (water solubility)
-0.16 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
1.85 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 103.12
  • log P ≤ 5 (Crippen): -0.19
  • H-bond donors ≤ 5: 2
  • H-bond acceptors ≤ 10: 2

Passes all four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

No GHS hazard classification was found in the sources.

Safety data sheets on the supplier’s page: SynHet - Synthetic Heterocycles, Aladdin Scientific, Alfa Chemistry.

Always read the supplier’s safety data sheet before working with it.

Spectra

Experimental spectra held by these sources; each link opens the source's own record.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

  1. [1]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
  2. [2]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
  3. [3]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
  4. [4]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
  5. [5]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
  6. [6]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
  7. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  8. ·Literature on PubChem

Data last updated 2026-10-14.