Molecule ID: 57466721

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

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

SMILES: COc1cc(C)c2ccc([O-])c(C(=O)O)c2c1

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

InChI: InChI=1S/C13H12O4/c1-7-5-8(17-2)6-10-9(7)3-4-11(14)12(10)13(15)16/h3-6,14H,1-2H3,(H,15,16)/p-1

Molecular Properties:
- Polar Surface Area: 69.6 Ų
- LogP: 3.9