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

• ChemBase ID: 182083
• Molecular Formular: C13H11BrN2O3
• Molecular Mass: 323.14204
• Monoisotopic Mass: 321.99530422
• SMILES: n12c(nc3c(c1=O)cc(cc3)Br)C(OC(=O)C)CC2
• Canonical SMILES: CC(=O)OC1CCn2c1nc1ccc(cc1c2=O)Br
• InChI: InChI=1S/C13H11BrN2O3/c1-7(17)19-11-4-5-16-12(11)15-10-3-2-8(14)6-9(10)13(16)18/h2-3,6,11H,4-5H2,1H3
• InChIKey: SGOGBAUHLIOTAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237993
• PubChem CID: 3733296

CALCULATED PROPERTIES

• Acid pKa: 19.82264
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4900525
• LogD (pH = 7.4): 1.4901366
• Log P: 1.4901377
• Molar Refractivity: 73.4048 cm^3
• Polarizability: 27.192617 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds