2-[2-(1H-indazol-1-yl)phenyl]acetic acid

• ChemBase ID: 749958
• Molecular Formular: C15H12N2O2
• Molecular Mass: 252.26798
• Monoisotopic Mass: 252.08987763
• SMILES: n1(ncc2c1cccc2)c1c(CC(=O)O)cccc1
• Canonical SMILES: OC(=O)Cc1ccccc1n1ncc2c1cccc2
• InChI: InChI=1S/C15H12N2O2/c18-15(19)9-11-5-1-3-7-13(11)17-14-8-4-2-6-12(14)10-16-17/h1-8,10H,9H2,(H,18,19)
• InChIKey: OGCMNXXAXGTBFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1H-indazol-1-yl)phenyl]acetic acid
• IUPAC Traditional name: [2-(indazol-1-yl)phenyl]acetic acid
• Synonyms: [2-(1H-indazol-1-yl)phenyl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.4265027
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6083891
• LogD (pH = 7.4): -0.15183398
• Log P: 2.7156904
• Molar Refractivity: 72.055 cm^3
• Polarizability: 29.125252 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.29
• LOG S: -3.46
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3