2H,5H,6H,7H,8H,9H-[1,3]dioxolo[4,5-b]carbazol-6-one

• ChemBase ID: 120099
• Molecular Formular: C13H11NO3
• Molecular Mass: 229.23134
• Monoisotopic Mass: 229.07389322
• SMILES: c12[nH]c3c(c1CCCC2=O)cc1c(c3)OCO1
• Canonical SMILES: O=C1CCCc2c1[nH]c1c2cc2c(c1)OCO2
• InChI: InChI=1S/C13H11NO3/c15-10-3-1-2-7-8-4-11-12(17-6-16-11)5-9(8)14-13(7)10/h4-5,14H,1-3,6H2
• InChIKey: CEDWRANDXVVHNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H,5H,6H,7H,8H,9H-[1,3]dioxolo[4,5-b]carbazol-6-one
• IUPAC Traditional name: 2H,5H,7H,8H,9H-[1,3]dioxolo[4,5-b]carbazol-6-one
• Synonyms: 8,9-dihydro-5H-[1,3]dioxolo[4,5-b]carbazol-6(7H)-one

Database IDs

• PubChem SID: 162214452
• PubChem CID: 51048780

CALCULATED PROPERTIES

• Acid pKa: 12.547275
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9231212
• LogD (pH = 7.4): 1.9231186
• Log P: 1.9231212
• Molar Refractivity: 61.0576 cm^3
• Polarizability: 24.6847 Å^3
• Polar Surface Area: 51.32 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true