7-methoxy-1H,4H,5H-benzo[g]indazole-3-carboxylic acid

• ChemBase ID: 72063
• Molecular Formular: C13H12N2O3
• Molecular Mass: 244.24598
• Monoisotopic Mass: 244.08479225
• SMILES: c12c(n[nH]c1c1c(CC2)cc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)CCc1c2[nH]nc1C(=O)O
• InChI: InChI=1S/C13H12N2O3/c1-18-8-3-5-9-7(6-8)2-4-10-11(9)14-15-12(10)13(16)17/h3,5-6H,2,4H2,1H3,(H,14,15)(H,16,17)
• InChIKey: QYTVVDFVUGEKHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-1H,4H,5H-benzo[g]indazole-3-carboxylic acid
• IUPAC Traditional name: 7-methoxy-1H,4H,5H-benzo[g]indazole-3-carboxylic acid
• Synonyms: 7-Methoxy-4,5-dihydro-1H-benzo-[g]indazole-3-carboxylic acid

Database IDs

• PubChem SID: 162103966
• PubChem CID: 3242152

CALCULATED PROPERTIES

• Acid pKa: 3.1467345
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.0348283
• LogD (pH = 7.4): -1.1610181
• Log P: 2.2935352
• Molar Refractivity: 66.3867 cm^3
• Polarizability: 25.728607 Å^3
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT