Molecule ID: 86289503

IUPAC Name: 1-carboxy-7-hydroxy-5-methylnaphthalen-2-olate

Description: The molecule is a member of the class of naphthoates that is 1-naphthoate substituted at positions 2 and 7 by hydroxy groups and at position 5 by a methyl group; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 2,7-dihydroxy-5-methyl-1-naphthoic acid.

SMILES: Cc1cc([O-])cc2c(C(=O)O)c(O)ccc12

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

InChI: InChI=1S/C12H10O4/c1-6-4-7(13)5-9-8(6)2-3-10(14)11(9)12(15)16/h2-5,13-14H,1H3,(H,15,16)/p-1

Molecular Properties:
- Polar Surface Area: 80.6 Ų
- LogP: 3.6