[1-amino-2-(3-chlorophenoxy)ethylidene]amino 2-chloropyridine-4-carboxylate

• ChemBase ID: 86751
• Molecular Formular: C14H11Cl2N3O3
• Molecular Mass: 340.16144
• Monoisotopic Mass: 339.01774659
• SMILES: N(=C(\COc1cc(ccc1)Cl)/N)/OC(=O)c1ccnc(c1)Cl
• Canonical SMILES: N/C(=N\OC(=O)c1ccnc(c1)Cl)/COc1cccc(c1)Cl
• InChI: InChI=1S/C14H11Cl2N3O3/c15-10-2-1-3-11(7-10)21-8-13(17)19-22-14(20)9-4-5-18-12(16)6-9/h1-7H,8H2,(H2,17,19)
• InChIKey: FLJSNCLAJAMWKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-amino-2-(3-chlorophenoxy)ethylidene]amino 2-chloropyridine-4-carboxylate
• IUPAC Traditional name: [1-amino-2-(3-chlorophenoxy)ethylidene]amino 2-chloropyridine-4-carboxylate
• Synonyms: O1-[(2-chloro-4-pyridyl)carbonyl]-2-(3-chlorophenoxy)ethanehydroximamide

Database IDs

• MDL Number: MFCD00833091
• PubChem SID: 162073867
• PubChem CID: 9583157

CALCULATED PROPERTIES

• Acid pKa: 18.601631
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9608643
• LogD (pH = 7.4): 2.9609225
• Log P: 2.9609232
• Molar Refractivity: 82.7078 cm^3
• Polarizability: 31.750122 Å^3
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true