11-(2H-1,3-benzodioxol-4-yl)-4,6,10,12-tetraazatricyclo[7.3.0.03,7]dodeca-1,3(7),8,10-tetraen-5-one

• ChemBase ID: 631461
• Molecular Formular: C15H10N4O3
• Molecular Mass: 294.2649
• Monoisotopic Mass: 294.0752902
• SMILES: c1(nc2c([nH]1)cc1[nH]c(=O)[nH]c1c2)c1c2OCOc2ccc1
• Canonical SMILES: O=c1[nH]c2c([nH]1)cc1c(c2)[nH]c(n1)c1cccc2c1OCO2
• InChI: InChI=1S/C15H10N4O3/c20-15-18-10-4-8-9(5-11(10)19-15)17-14(16-8)7-2-1-3-12-13(7)22-6-21-12/h1-5H,6H2,(H,16,17)(H2,18,19,20)
• InChIKey: SJHYHGWBANZLID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-(2H-1,3-benzodioxol-4-yl)-4,6,10,12-tetraazatricyclo[7.3.0.0^3,^7]dodeca-1,3(7),8,10-tetraen-5-one
• IUPAC Traditional name: 11-(2H-1,3-benzodioxol-4-yl)-4,6,10,12-tetraazatricyclo[7.3.0.0^3,^7]dodeca-1,3(7),8,10-tetraen-5-one
• Synonyms: 6-(1,3-benzodioxol-4-yl)-3,5-dihydroimidazo[4,5-f]benzimidazol-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.904386
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.0785348
• LogD (pH = 7.4): 2.0795374
• Log P: 2.0796711
• Molar Refractivity: 89.7738 cm^3
• Polarizability: 30.80907 Å^3
• Polar Surface Area: 88.27 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: 2.74
• LOG S: -3.7
• Polar Surface Area: 95.79 Å^2
• Rotatable Bonds: 1