Molecule ID: 25203224

IUPAC Name: 7-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-5-olate

Description: The molecule is conjugate base of biochanin A arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3. It is a conjugate base of a biochanin A.

SMILES: COc1ccc(-c2coc3cc([O-])cc(O)c3c2=O)cc1

SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][O][C][=C][C][Branch1][C][O-1][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring1][N][=O][C][=C][Ring2][Ring1][Ring1]

InChI: InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3/p-1

Molecular Properties:
- Polar Surface Area: 78.8 Ų
- LogP: 3.1