9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl acetate

• ChemBase ID: 219443
• Molecular Formular: C13H12N2O3
• Molecular Mass: 244.24598
• Monoisotopic Mass: 244.08479225
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OC(=O)C
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C13H12N2O3/c1-8(16)18-9-4-5-11-10(7-9)13(17)15-6-2-3-12(15)14-11/h4-5,7H,2-3,6H2,1H3
• InChIKey: YLHBKHOIWDFRRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl acetate
• IUPAC Traditional name: 9-oxo-1H,2H,3H-pyrrolo[2,1-b]quinazolin-7-yl acetate

Database IDs

• PubChem SID: 164275353
• PubChem CID: 16409348

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8239771
• LogD (pH = 7.4): 0.8312865
• Log P: 0.8313805
• Molar Refractivity: 66.3143 cm^3
• Polarizability: 24.246239 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds