2-(5-hydroxynaphthalen-1-yl)-1,3-benzoxazol-6-ol

• ChemBase ID: 4662
• Molecular Formular: C17H11NO3
• Molecular Mass: 277.27414
• Monoisotopic Mass: 277.07389322
• SMILES: c1(cc2c(cc1)nc(o2)c1c2c(ccc1)c(ccc2)O)O
• Canonical SMILES: Oc1ccc2c(c1)oc(n2)c1cccc2c1cccc2O
• InChI: InChI=1S/C17H11NO3/c19-10-7-8-14-16(9-10)21-17(18-14)13-5-1-4-12-11(13)3-2-6-15(12)20/h1-9,19-20H
• InChIKey: JHOZVRGNIYFYHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-hydroxynaphthalen-1-yl)-1,3-benzoxazol-6-ol
• IUPAC Traditional name: 2-(5-hydroxynaphthalen-1-yl)-1,3-benzoxazol-6-ol
• Synonyms: 2-(5-HYDROXY-NAPHTHALEN-1-YL)-1,3-BENZOOXAZOL-6-OL

Database IDs

• PubChem SID: 160968094; 99443480
• PubChem CID: 5326827

CALCULATED PROPERTIES

ALOGPS 2.1

• LOG S: -3.53
• Solubility (Water): 8.21e-02 g/l
• Log P: 3.87

JChem

• Molar Refractivity: 88.2367 cm^3
• Polarizability: 32.891685 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 8.838749
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7267814
• LogD (pH = 7.4): 3.7114646
• Log P: 3.7269819

DETAILS

DrugBank - DB07009

Drug information: experimental