2-{11-oxo-4,6,10,12-tetraazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7-tetraen-5-yl}benzonitrile

• ChemBase ID: 481877
• Molecular Formular: C15H9N5O
• Molecular Mass: 275.26486
• Monoisotopic Mass: 275.08070993
• SMILES: c1(nc2c([nH]1)cc1[nH]c(=O)[nH]c1c2)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1c1[nH]c2c(n1)cc1c(c2)[nH]c(=O)[nH]1
• InChI: InChI=1S/C15H9N5O/c16-7-8-3-1-2-4-9(8)14-17-10-5-12-13(6-11(10)18-14)20-15(21)19-12/h1-6H,(H,17,18)(H2,19,20,21)
• InChIKey: AMSZPZJUDOTLND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{11-oxo-4,6,10,12-tetraazatricyclo[7.3.0.0^3,^7]dodeca-1(9),2,4,7-tetraen-5-yl}benzonitrile
• IUPAC Traditional name: 2-{11-oxo-4,6,10,12-tetraazatricyclo[7.3.0.0^3,^7]dodeca-1(9),2,4,7-tetraen-5-yl}benzonitrile
• Synonyms: 2-(6-oxo-1,5,6,7-tetrahydroimidazo[4,5-f]benzimidazol-2-yl)benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.996635
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.311117
• LogD (pH = 7.4): 2.3124194
• Log P: 2.3125339
• Molar Refractivity: 89.7285 cm^3
• Polarizability: 30.178913 Å^3
• Polar Surface Area: 93.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.59
• LOG S: -4.8
• Polar Surface Area: 101.12 Å^2
• Rotatable Bonds: 1