1-{[2-(7-chloro-4-oxo-4H-3,1-benzoxazin-2-yl)phenyl]methyl}pyridin-1-ium chloride

• ChemBase ID: 85462
• Molecular Formular: C20H14Cl2N2O2
• Molecular Mass: 385.24336
• Monoisotopic Mass: 384.04323306
• SMILES: n1c(c2ccccc2C[n+]2ccccc2)oc(=O)c2c1cc(cc2)Cl.[Cl-]
• Canonical SMILES: Clc1ccc2c(c1)nc(oc2=O)c1ccccc1C[n+]1ccccc1.[Cl-]
• InChI: InChI=1S/C20H14ClN2O2.ClH/c21-15-8-9-17-18(12-15)22-19(25-20(17)24)16-7-3-2-6-14(16)13-23-10-4-1-5-11-23;/h1-12H,13H2;1H/q+1;/p-1
• InChIKey: LVRPYCITHGFTLS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(7-chloro-4-oxo-4H-3,1-benzoxazin-2-yl)phenyl]methyl}pyridin-1-ium chloride
• IUPAC Traditional name: 1-{[2-(7-chloro-4-oxo-3,1-benzoxazin-2-yl)phenyl]methyl}pyridin-1-ium chloride
• Synonyms: 1-[2-(7-chloro-4-oxo-4H-3,1-benzoxazin-2-yl)benzyl]pyridinium chloride

Database IDs

• MDL Number: MFCD02682083
• PubChem SID: 162072578
• PubChem CID: 2795390

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.52425253
• LogD (pH = 7.4): 0.52425253
• Log P: 0.52425253
• Molar Refractivity: 99.5265 cm^3
• Polarizability: 36.864697 Å^3
• Polar Surface Area: 42.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true