4-(6-hydroxy-1,2-benzoxazol-3-yl)benzene-1,3-diol

• ChemBase ID: 4591
• Molecular Formular: C13H9NO4
• Molecular Mass: 243.21486
• Monoisotopic Mass: 243.05315777
• SMILES: c1(cc2c(cc1)c(no2)c1c(cc(cc1)O)O)O
• Canonical SMILES: Oc1ccc(c(c1)O)c1noc2c1ccc(c2)O
• InChI: InChI=1S/C13H9NO4/c15-7-1-3-9(11(17)5-7)13-10-4-2-8(16)6-12(10)18-14-13/h1-6,15-17H
• InChIKey: NBTXJDAHLMMIGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-hydroxy-1,2-benzoxazol-3-yl)benzene-1,3-diol
• IUPAC Traditional name: 4-(6-hydroxy-1,2-benzoxazol-3-yl)benzene-1,3-diol
• Synonyms: 4-(6-HYDROXY-BENZO[D]ISOXAZOL-3-YL)BENZENE-1,3-DIOL

Database IDs

• PubChem SID: 160968023; 99443408
• PubChem CID: 5326826

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.197809
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.4781845
• LogD (pH = 7.4): 2.4137554
• Log P: 2.4790487
• Molar Refractivity: 64.5346 cm^3
• Polarizability: 26.59704 Å^3
• Polar Surface Area: 86.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.18
• LOG S: -2.45
• Solubility (Water): 8.56e-01 g/l

DETAILS

DrugBank - DB06937

Drug information: experimental