Molecule ID: 11963512

IUPAC Name: 5-[N-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]anilino]pentanoic acid

Description: The molecule is a C-nitro compound that is a stilbene derivative having an N-methyl,N-5-carboxypentylamino group at the 4-position and a nitro substituent at the 4'-position. It has a role as an epitope. It is a monocarboxylic acid, a tertiary amine and a C-nitro compound. It derives from a hydride of a trans-stilbene.

SMILES: CN(CCCCC(=O)O)c1ccc(/C=C/c2ccc([N+](=O)[O-])cc2)cc1

SELFIES: [C][N][Branch1][#Branch2][C][C][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring1][C][/C][=C][/C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=C][Ring1][P]

InChI: InChI=1S/C20H22N2O4/c1-21(15-3-2-4-20(23)24)18-11-7-16(8-12-18)5-6-17-9-13-19(14-10-17)22(25)26/h5-14H,2-4,15H2,1H3,(H,23,24)/b6-5+

Molecular Properties:
- Polar Surface Area: 86.4 Ų
- LogP: 4.4