2-methyl-3-[(phenylformohydrazido)carbonyl]quinoxaline-1,4-diium-1,4-bis(olate)

• ChemBase ID: 82893
• Molecular Formular: C17H14N4O4
• Molecular Mass: 338.31746
• Monoisotopic Mass: 338.10150495
• SMILES: [n+]1(c(c([n+](c2ccccc12)[O-])C)C(=O)NNC(=O)c1ccccc1)[O-]
• Canonical SMILES: O=C(c1ccccc1)NNC(=O)c1[n+]([O-])c2ccccc2[n+](c1C)[O-]
• InChI: InChI=1S/C17H14N4O4/c1-11-15(21(25)14-10-6-5-9-13(14)20(11)24)17(23)19-18-16(22)12-7-3-2-4-8-12/h2-10H,1H3,(H,18,22)(H,19,23)
• InChIKey: MNWOKDDKWCHFRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-[(phenylformohydrazido)carbonyl]quinoxaline-1,4-diium-1,4-bis(olate)
• IUPAC Traditional name: 2-methyl-3-[(phenylformohydrazido)carbonyl]quinoxaline-1,4-diium-1,4-bis(olate)
• Synonyms: 2-[(2-benzoylhydrazino)carbonyl]-3-methylquinoxalinediium-1,4-diolate

Database IDs

• MDL Number: MFCD00277302
• PubChem SID: 162070012
• PubChem CID: 2779261

CALCULATED PROPERTIES

• Acid pKa: 9.513806
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3711045
• LogD (pH = 7.4): 0.36819372
• Log P: 0.3711418
• Molar Refractivity: 92.8444 cm^3
• Polarizability: 34.059685 Å^3
• Polar Surface Area: 109.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true