3-(6-hydroxynaphthalen-2-yl)-1,2-benzoxazol-6-ol

• ChemBase ID: 4887
• Molecular Formular: C17H11NO3
• Molecular Mass: 277.27414
• Monoisotopic Mass: 277.07389322
• SMILES: c1(cc2c(cc1)cc(cc2)O)c1c2c(on1)cc(cc2)O
• Canonical SMILES: Oc1ccc2c(c1)ccc(c2)c1noc2c1ccc(c2)O
• InChI: InChI=1S/C17H11NO3/c19-13-4-3-10-7-12(2-1-11(10)8-13)17-15-6-5-14(20)9-16(15)21-18-17/h1-9,19-20H
• InChIKey: LCGSYJVWLGYWTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-hydroxynaphthalen-2-yl)-1,2-benzoxazol-6-ol
• IUPAC Traditional name: 3-(6-hydroxynaphthalen-2-yl)-1,2-benzoxazol-6-ol
• Synonyms: 3-(6-HYDROXY-NAPHTHALEN-2-YL)-BENZO[D]ISOOXAZOL-6-OL

Database IDs

• PubChem SID: 99443707; 160968319
• PubChem CID: 4369551

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.898275
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7719183
• LogD (pH = 7.4): 3.7585607
• Log P: 3.772091
• Molar Refractivity: 79.0039 cm^3
• Polarizability: 33.60474 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.08
• LOG S: -3.6
• Solubility (Water): 6.89e-02 g/l

DETAILS

DrugBank - DB07236

Drug information: experimental