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

• ChemBase ID: 34747
• Molecular Formular: C12H10N2O2
• Molecular Mass: 214.22
• Monoisotopic Mass: 214.07422757
• SMILES: c12c(n[nH]c1c1c(CC2)cccc1)C(=O)O
• Canonical SMILES: OC(=O)c1n[nH]c2c1CCc1c2cccc1
• InChI: InChI=1S/C12H10N2O2/c15-12(16)11-9-6-5-7-3-1-2-4-8(7)10(9)13-14-11/h1-4H,5-6H2,(H,13,14)(H,15,16)
• InChIKey: VWDJLWDAXLFYCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03030185
• PubChem SID: 160998054
• PubChem CID: 7061942

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): 0.12278553
• LogD (pH = 7.4): -1.0033566
• Log P: 2.4512064
• Molar Refractivity: 59.9235 cm^3
• Polarizability: 23.208023 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 3.1465778
• H Acceptors: 3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false