3-carbamoyl-1-[(4-chlorophenyl)methyl]pyridin-1-ium chloride

• ChemBase ID: 87075
• Molecular Formular: C13H12Cl2N2O
• Molecular Mass: 283.15318
• Monoisotopic Mass: 282.03266837
• SMILES: [n+]1(cccc(c1)C(=O)N)Cc1ccc(cc1)Cl.[Cl-]
• Canonical SMILES: Clc1ccc(cc1)C[n+]1cccc(c1)C(=O)N.[Cl-]
• InChI: InChI=1S/C13H11ClN2O.ClH/c14-12-5-3-10(4-6-12)8-16-7-1-2-11(9-16)13(15)17;/h1-7,9H,8H2,(H-,15,17);1H
• InChIKey: GBVWJFWBQJZXFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-carbamoyl-1-[(4-chlorophenyl)methyl]pyridin-1-ium chloride
• IUPAC Traditional name: 3-carbamoyl-1-[(4-chlorophenyl)methyl]pyridin-1-ium chloride
• Synonyms: 3-(aminocarbonyl)-1-(4-chlorobenzyl)pyridinium chloride

Database IDs

• MDL Number: MFCD00111026
• PubChem SID: 162074191
• PubChem CID: 2801609

CALCULATED PROPERTIES

• Acid pKa: 12.175943
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.0086367
• LogD (pH = 7.4): -2.0086303
• Log P: -2.008637
• Molar Refractivity: 68.5523 cm^3
• Polarizability: 25.723425 Å^3
• Polar Surface Area: 46.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true