2-amino-6-hydroxy-4-(4-hydroxyphenyl)-5H-indeno[1,2-b]pyridine-3-carbonitrile

• ChemBase ID: 712796
• Molecular Formular: C19H13N3O2
• Molecular Mass: 315.32542
• Monoisotopic Mass: 315.10077667
• SMILES: c12c(c(c(c(n1)N)C#N)c1ccc(cc1)O)Cc1c2cccc1O
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(cc1)O)Cc1c2cccc1O
• InChI: InChI=1S/C19H13N3O2/c20-9-15-17(10-4-6-11(23)7-5-10)14-8-13-12(2-1-3-16(13)24)18(14)22-19(15)21/h1-7,23-24H,8H2,(H2,21,22)
• InChIKey: POZBMIMBTONEGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-hydroxy-4-(4-hydroxyphenyl)-5H-indeno[1,2-b]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-hydroxy-4-(4-hydroxyphenyl)-5H-indeno[1,2-b]pyridine-3-carbonitrile
• Synonyms: 2-amino-6-hydroxy-4-(4-hydroxyphenyl)-5H-indeno[1,2-b]pyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.5284195
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.5670595
• LogD (pH = 7.4): 3.5373666
• Log P: 3.5689197
• Molar Refractivity: 92.178 cm^3
• Polarizability: 36.58693 Å^3
• Polar Surface Area: 103.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.26
• LOG S: -5.08
• Polar Surface Area: 103.16 Å^2
• Rotatable Bonds: 1