3-{5,11-dioxo-5H,6H,6aH,11H-isoindolo[2,1-a]quinazolin-6-yl}propanoic acid

• ChemBase ID: 221264
• Molecular Formular: C18H14N2O4
• Molecular Mass: 322.31476
• Monoisotopic Mass: 322.09535694
• SMILES: N12C(N(C(=O)c3c2cccc3)CCC(=O)O)c2c(C1=O)cccc2
• Canonical SMILES: OC(=O)CCN1C(=O)c2ccccc2N2C1c1ccccc1C2=O
• InChI: InChI=1S/C18H14N2O4/c21-15(22)9-10-19-16-11-5-1-2-6-12(11)18(24)20(16)14-8-4-3-7-13(14)17(19)23/h1-8,16H,9-10H2,(H,21,22)
• InChIKey: KAWOUENTKWFZLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5,11-dioxo-5H,6H,6aH,11H-isoindolo[2,1-a]quinazolin-6-yl}propanoic acid
• IUPAC Traditional name: 3-{5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl}propanoic acid

Database IDs

• PubChem SID: 164277174
• PubChem CID: 42648762

CALCULATED PROPERTIES

• Acid pKa: 3.6933508
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.042533334
• LogD (pH = 7.4): -1.4603752
• Log P: 1.8477656
• Molar Refractivity: 85.6864 cm^3
• Polarizability: 32.22269 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds