3-chloro-2-(4-hydroxyphenyl)-2H-indazol-5-ol

• ChemBase ID: 5347
• Molecular Formular: C13H9ClN2O2
• Molecular Mass: 260.67576
• Monoisotopic Mass: 260.03525522
• SMILES: Clc1c2cc(O)ccc2nn1c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)n1nc2c(c1Cl)cc(cc2)O
• InChI: InChI=1S/C13H9ClN2O2/c14-13-11-7-10(18)5-6-12(11)15-16(13)8-1-3-9(17)4-2-8/h1-7,17-18H
• InChIKey: ZNHQDSBJVFFIAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-(4-hydroxyphenyl)-2H-indazol-5-ol
• IUPAC Traditional name: 3-chloro-2-(4-hydroxyphenyl)indazol-5-ol
• Synonyms: 3-CHLORO-2-(4-HYDROXYPHENYL)-2H-INDAZOL-5-OL

Database IDs

• PubChem SID: 99444179; 160968776
• PubChem CID: 11368987

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.314815
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1462452
• LogD (pH = 7.4): 3.1410947
• Log P: 3.146316
• Molar Refractivity: 69.2656 cm^3
• Polarizability: 28.026445 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.6
• LOG S: -3.07
• Solubility (Water): 2.22e-01 g/l

DETAILS

DrugBank - DB07708

Drug information: experimental