2-({12-oxo-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-2-yl}oxy)acetic acid

• ChemBase ID: 219189
• Molecular Formular: C15H16N2O4
• Molecular Mass: 288.29854
• Monoisotopic Mass: 288.111007
• SMILES: n12c(=O)c3c(nc1CCCCC2)ccc(c3)OCC(=O)O
• Canonical SMILES: OC(=O)COc1ccc2c(c1)c(=O)n1c(n2)CCCCC1
• InChI: InChI=1S/C15H16N2O4/c18-14(19)9-21-10-5-6-12-11(8-10)15(20)17-7-3-1-2-4-13(17)16-12/h5-6,8H,1-4,7,9H2,(H,18,19)
• InChIKey: MNZXTDNMAPVLKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({12-oxo-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-2-yl}oxy)acetic acid
• IUPAC Traditional name: ({12-oxo-6H,7H,8H,9H,10H-azepino[2,1-b]quinazolin-2-yl}oxy)acetic acid

Database IDs

• PubChem SID: 164275099
• PubChem CID: 16409105

CALCULATED PROPERTIES

• Acid pKa: 2.532906
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7453375
• LogD (pH = 7.4): -1.9883895
• Log P: 0.49534768
• Molar Refractivity: 76.9317 cm^3
• Polarizability: 28.40053 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