2-{[9-oxo-8-(prop-2-en-1-yl)-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl]oxy}acetic acid

• ChemBase ID: 221438
• Molecular Formular: C16H16N2O4
• Molecular Mass: 300.30924
• Monoisotopic Mass: 300.111007
• SMILES: c1(=O)n2c(nc3c1c(c(OCC(=O)O)cc3)CC=C)CCC2
• Canonical SMILES: C=CCc1c(OCC(=O)O)ccc2c1c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C16H16N2O4/c1-2-4-10-12(22-9-14(19)20)7-6-11-15(10)16(21)18-8-3-5-13(18)17-11/h2,6-7H,1,3-5,8-9H2,(H,19,20)
• InChIKey: ZHEBMWPJIVDPPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[9-oxo-8-(prop-2-en-1-yl)-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl]oxy}acetic acid
• IUPAC Traditional name: {[9-oxo-8-(prop-2-en-1-yl)-1H,2H,3H-pyrrolo[2,1-b]quinazolin-7-yl]oxy}acetic acid

Database IDs

• PubChem SID: 164277348
• PubChem CID: 29147360

CALCULATED PROPERTIES

• Acid pKa: 2.7526453
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6135524
• LogD (pH = 7.4): -1.7968026
• Log P: 0.74495894
• Molar Refractivity: 82.017 cm^3
• Polarizability: 29.979256 Å^3
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds