2-{7-oxo-1H,5H,6H,7H,8H-pyrido[3,2-f]indazol-5-yl}benzoic acid

• ChemBase ID: 706874
• Molecular Formular: C17H13N3O3
• Molecular Mass: 307.30342
• Monoisotopic Mass: 307.09569129
• SMILES: c12C(c3c(C(=O)O)cccc3)CC(=O)Nc1cc1c(c2)cn[nH]1
• Canonical SMILES: O=C1Nc2cc3[nH]ncc3cc2C(C1)c1ccccc1C(=O)O
• InChI: InChI=1S/C17H13N3O3/c21-16-6-12(10-3-1-2-4-11(10)17(22)23)13-5-9-8-18-20-14(9)7-15(13)19-16/h1-5,7-8,12H,6H2,(H,18,20)(H,19,21)(H,22,23)
• InChIKey: OXTDXADUCPQDHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{7-oxo-1H,5H,6H,7H,8H-pyrido[3,2-f]indazol-5-yl}benzoic acid
• IUPAC Traditional name: 2-{7-oxo-1H,5H,6H,8H-pyrido[3,2-f]indazol-5-yl}benzoic acid
• Synonyms: 2-(7-oxo-5,6,7,8-tetrahydro-1H-pyrazolo[4,3-g]quinolin-5-yl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.852605
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.26576534
• LogD (pH = 7.4): -1.3198091
• Log P: 1.9180866
• Molar Refractivity: 86.1008 cm^3
• Polarizability: 32.540966 Å^3
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.57
• LOG S: -2.78
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 2