4-(6-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)butanoic acid

• ChemBase ID: 122039
• Molecular Formular: C12H12ClNO4
• Molecular Mass: 269.68098
• Monoisotopic Mass: 269.04548555
• SMILES: N1(c2c(OCC1=O)ccc(c2)Cl)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCN1C(=O)COc2c1cc(Cl)cc2
• InChI: InChI=1S/C12H12ClNO4/c13-8-3-4-10-9(6-8)14(11(15)7-18-10)5-1-2-12(16)17/h3-4,6H,1-2,5,7H2,(H,16,17)
• InChIKey: QYJGGWNTNXRIBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)butanoic acid
• IUPAC Traditional name: 4-(6-chloro-3-oxo-2H-1,4-benzoxazin-4-yl)butanoic acid
• Synonyms: 4-(6-chloro-3-oxo-2H-benzo[b][1,4]oxazin-4(3H)-yl)butanoic acid

Database IDs

• PubChem SID: 162216392
• PubChem CID: 6473219

CALCULATED PROPERTIES

• Acid pKa: 3.7519176
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5222633
• LogD (pH = 7.4): -2.0574236
• Log P: 1.2263819
• Molar Refractivity: 64.2848 cm^3
• Polarizability: 25.028887 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true