2-({9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetic acid

• ChemBase ID: 219582
• Molecular Formular: C13H12N2O4
• Molecular Mass: 260.24538
• Monoisotopic Mass: 260.07970687
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)O
• Canonical SMILES: OC(=O)COc1ccc2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C13H12N2O4/c16-12(17)7-19-8-3-4-10-9(6-8)13(18)15-5-1-2-11(15)14-10/h3-4,6H,1-2,5,7H2,(H,16,17)
• InChIKey: SJDIONLTHCORDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetic acid
• IUPAC Traditional name: ({9-oxo-1H,2H,3H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetic acid

Database IDs

• PubChem SID: 164275492
• PubChem CID: 16409482

CALCULATED PROPERTIES

• Acid pKa: 2.53478
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5427295
• LogD (pH = 7.4): -2.8532753
• Log P: -0.40502182
• Molar Refractivity: 67.7297 cm^3
• Polarizability: 24.748066 Å^3
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds