6-(2H-1,3-benzodioxol-5-yl)-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]quinolin-8-one

• ChemBase ID: 226855
• Molecular Formular: C17H13NO5
• Molecular Mass: 311.28882
• Monoisotopic Mass: 311.07937252
• SMILES: c12c(C(=O)CC(N1)c1cc3c(OCO3)cc1)cc1c(c2)OCO1
• Canonical SMILES: O=C1CC(Nc2c1cc1OCOc1c2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H13NO5/c19-13-5-11(9-1-2-14-15(3-9)21-7-20-14)18-12-6-17-16(4-10(12)13)22-8-23-17/h1-4,6,11,18H,5,7-8H2
• InChIKey: IOWVMOVOGIWLFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2H-1,3-benzodioxol-5-yl)-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]quinolin-8-one
• IUPAC Traditional name: 6-(2H-1,3-benzodioxol-5-yl)-2H,5H,6H,7H-[1,3]dioxolo[4,5-g]quinolin-8-one

Database IDs

• PubChem SID: 164282765
• PubChem CID: 71754003

CALCULATED PROPERTIES

• Acid pKa: 11.500309
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.6225736
• LogD (pH = 7.4): 2.6226876
• Log P: 2.6227202
• Molar Refractivity: 80.6115 cm^3
• Polarizability: 30.882742 Å^3
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds