Molecule ID: 440769

IUPAC Name: 4-amino-4-cyanobutanoic acid

Description: The molecule is a gamma-amino acid that is GABA in which one of the hydrogens at position 4 is replaced by a cyano group. It is a gamma-amino acid, a monocarboxylic acid and an aliphatic nitrile. It derives from a butyric acid.

SMILES: N#CC(N)CCC(=O)O

SELFIES: [N][#C][C][Branch1][C][N][C][C][C][=Branch1][C][=O][O]

InChI: InChI=1S/C5H8N2O2/c6-3-4(7)1-2-5(8)9/h4H,1-2,7H2,(H,8,9)

Molecular Properties:
- Polar Surface Area: 87.1 Ų
- LogP: -3.3