Molecule ID: 124079409

IUPAC Name: 2-(5-amino-4-cyanoimidazol-1-yl)-5-(4-methylpiperazin-1-yl)benzoic acid

Description: The molecule is a member of the class of benzoic acids that is benzoic acid in which the hydrogen at position 2 has been replaced by a 5-amino-4-cyano-1H-imidazol-1-yl group while the hydrogen at position 5 has been replaced by a 4-methylpiperazin-1-yl group. It is an aminoimidazole, a nitrile, a member of benzoic acids, a N-arylpiperazine, a N-methylpiperazine and a primary amino compound.

SMILES: CN1CCN(c2ccc(-n3cnc(C#N)c3N)c(C(=O)O)c2)CC1

SELFIES: [C][N][C][C][N][Branch2][Ring1][=C][C][=C][C][=C][Branch1][=N][N][C][=N][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][P][C][C][Ring2][Ring1][#Branch1]

InChI: InChI=1S/C16H18N6O2/c1-20-4-6-21(7-5-20)11-2-3-14(12(8-11)16(23)24)22-10-19-13(9-17)15(22)18/h2-3,8,10H,4-7,18H2,1H3,(H,23,24)

Molecular Properties:
- Polar Surface Area: 111.0 Ų
- LogP: -0.9