N'-(2,6-dichloropyridine-4-carbonyl)-3,4,5-trimethoxybenzohydrazide

• ChemBase ID: 81475
• Molecular Formular: C16H15Cl2N3O5
• Molecular Mass: 400.2134
• Monoisotopic Mass: 399.03887596
• SMILES: n1c(cc(cc1Cl)C(=O)NNC(=O)c1cc(c(c(c1)OC)OC)OC)Cl
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)NNC(=O)c1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C16H15Cl2N3O5/c1-24-10-4-8(5-11(25-2)14(10)26-3)15(22)20-21-16(23)9-6-12(17)19-13(18)7-9/h4-7H,1-3H3,(H,20,22)(H,21,23)
• InChIKey: GGRJCZBYHZRLRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(2,6-dichloropyridine-4-carbonyl)-3,4,5-trimethoxybenzohydrazide
• IUPAC Traditional name: N'-(2,6-dichloropyridine-4-carbonyl)-3,4,5-trimethoxybenzohydrazide
• Synonyms: N'1-[(2,6-dichloro-4-pyridyl)carbonyl]-3,4,5-trimethoxybenzene-1-carbohydrazide

Database IDs

• MDL Number: MFCD00277287
• PubChem SID: 162068594
• PubChem CID: 2777370

CALCULATED PROPERTIES

• Acid pKa: 12.300311
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.0463686
• LogD (pH = 7.4): 2.0463638
• Log P: 2.0463686
• Molar Refractivity: 97.6377 cm^3
• Polarizability: 36.351555 Å^3
• Polar Surface Area: 98.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true