Molecule ID: 71581083

IUPAC Name: 7-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-2-oxochromen-4-olate

Description: The molecule is an organic anion obtained by selective deprotonation of the 4-hydroxy group on the chromene ring of 8-desmethylnovobiocic acid. It is a conjugate base of an 8-desmethylnovobiocic acid.

SMILES: CC(C)=CCc1cc(C(=O)Nc2c(O)c3ccc([O-])cc3oc2=O)ccc1O

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

InChI: InChI=1S/C21H19NO6/c1-11(2)3-4-12-9-13(5-8-16(12)24)20(26)22-18-19(25)15-7-6-14(23)10-17(15)28-21(18)27/h3,5-10,23-25H,4H2,1-2H3,(H,22,26)/p-1

Molecular Properties:
- Polar Surface Area: 119.0 Ų
- LogP: 4.2