2-chloro-N'-(9H-xanthene-9-carbonyl)pyridine-3-carbohydrazide

• ChemBase ID: 84548
• Molecular Formular: C20H14ClN3O3
• Molecular Mass: 379.79646
• Monoisotopic Mass: 379.072369
• SMILES: O1c2ccccc2C(c2c1cccc2)C(=O)NNC(=O)c1cccnc1Cl
• Canonical SMILES: O=C(C1c2ccccc2Oc2c1cccc2)NNC(=O)c1cccnc1Cl
• InChI: InChI=1S/C20H14ClN3O3/c21-18-14(8-5-11-22-18)19(25)23-24-20(26)17-12-6-1-3-9-15(12)27-16-10-4-2-7-13(16)17/h1-11,17H,(H,23,25)(H,24,26)
• InChIKey: KAKUQDOHKCYTTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N'-(9H-xanthene-9-carbonyl)pyridine-3-carbohydrazide
• IUPAC Traditional name: 2-chloro-N'-(9H-xanthene-9-carbonyl)pyridine-3-carbohydrazide
• Synonyms: N'9-[(2-chloro-3-pyridyl)carbonyl]-9H-xanthene-9-carbohydrazide

Database IDs

• MDL Number: MFCD00180122
• PubChem SID: 162071664
• PubChem CID: 2782195

CALCULATED PROPERTIES

• Acid pKa: 9.052563
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8790486
• LogD (pH = 7.4): 2.870699
• Log P: 2.8791575
• Molar Refractivity: 101.2857 cm^3
• Polarizability: 38.312973 Å^3
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true