3-(3-fluoro-4-hydroxyphenyl)-7-hydroxynaphthalene-1-carbonitrile

• ChemBase ID: 4530
• Molecular Formular: C17H10FNO2
• Molecular Mass: 279.2652032
• Monoisotopic Mass: 279.06955679
• SMILES: c1(c(cc(cc1)c1cc2c(c(c1)C#N)cc(cc2)O)F)O
• Canonical SMILES: N#Cc1cc(cc2c1cc(O)cc2)c1ccc(c(c1)F)O
• InChI: InChI=1S/C17H10FNO2/c18-16-7-10(2-4-17(16)21)12-5-11-1-3-14(20)8-15(11)13(6-12)9-19/h1-8,20-21H
• InChIKey: NSSOSHDCWCMNDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluoro-4-hydroxyphenyl)-7-hydroxynaphthalene-1-carbonitrile
• IUPAC Traditional name: 3-(3-fluoro-4-hydroxyphenyl)-7-hydroxynaphthalene-1-carbonitrile
• Synonyms: 3-(3-FLUORO-4-HYDROXYPHENYL)-7-HYDROXY-1-NAPHTHONITRILE

Database IDs

• PubChem SID: 160967962; 99443346
• PubChem CID: 6102691

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.92819
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.0000086
• LogD (pH = 7.4): 3.8844652
• Log P: 4.0016155
• Molar Refractivity: 77.5442 cm^3
• Polarizability: 31.484093 Å^3
• Polar Surface Area: 64.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.24
• LOG S: -4.71
• Solubility (Water): 5.47e-03 g/l

DETAILS

DrugBank - DB06875

Drug information: experimental