4-(6-hydroxy-1H-indazol-3-yl)benzene-1,3-diol

• ChemBase ID: 5676
• Molecular Formular: C13H10N2O3
• Molecular Mass: 242.2301
• Monoisotopic Mass: 242.06914219
• SMILES: Oc1cc(O)ccc1c1c2ccc(O)cc2[nH]n1
• Canonical SMILES: Oc1ccc(c(c1)O)c1n[nH]c2c1ccc(c2)O
• InChI: InChI=1S/C13H10N2O3/c16-7-1-3-9-11(5-7)14-15-13(9)10-4-2-8(17)6-12(10)18/h1-6,16-18H,(H,14,15)
• InChIKey: WLDZDEMGKFWJNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-hydroxy-1H-indazol-3-yl)benzene-1,3-diol
• IUPAC Traditional name: 4-(6-hydroxy-1H-indazol-3-yl)benzene-1,3-diol
• Synonyms: 4-(6-HYDROXY-1H-INDAZOL-3-YL)BENZENE-1,3-DIOL

Database IDs

• PubChem SID: 160969103; 99444519
• PubChem CID: 14086997

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.37663
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 2.418099
• LogD (pH = 7.4): 2.3749382
• Log P: 2.4186873
• Molar Refractivity: 66.78 cm^3
• Polarizability: 27.413305 Å^3
• Polar Surface Area: 89.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.88
• LOG S: -2.54
• Solubility (Water): 6.93e-01 g/l

DETAILS

DrugBank - DB08048

Drug information: experimental