Molecule ID: 50937014

IUPAC Name: 2-(cyanomethyl)-3-methoxybenzoic acid

Description: The molecule is a nitrile that is phenylacetonitrile substituted by a carboxy and a methoxy group at positions 1 and 3 respectively. It has a role as a metabolite. It is a methoxybenzoic acid, a nitrile and an aromatic ether. It derives from a phenylacetonitrile.

SMILES: COc1cccc(C(=O)O)c1CC#N

SELFIES: [C][O][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=Branch2][C][C][#N]

InChI: InChI=1S/C10H9NO3/c1-14-9-4-2-3-8(10(12)13)7(9)5-6-11/h2-4H,5H2,1H3,(H,12,13)

Molecular Properties:
- Polar Surface Area: 70.3 Ų
- LogP: 1.1