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

• ChemBase ID: 82892
• Molecular Formular: C15H12N4O4S
• Molecular Mass: 344.34518
• Monoisotopic Mass: 344.05792588
• SMILES: [n+]1(c(c([n+](c2ccccc12)[O-])C)C(=O)NNC(=O)c1cccs1)[O-]
• Canonical SMILES: O=C(c1c(C)[n+]([O-])c2c([n+]1[O-])cccc2)NNC(=O)c1cccs1
• InChI: InChI=1S/C15H12N4O4S/c1-9-13(15(21)17-16-14(20)12-7-4-8-24-12)19(23)11-6-3-2-5-10(11)18(9)22/h2-8H,1H3,(H,16,20)(H,17,21)
• InChIKey: JBGOZPATMVOLSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-[(thiophen-2-ylformohydrazido)carbonyl]quinoxaline-1,4-diium-1,4-bis(olate)
• IUPAC Traditional name: 2-methyl-3-[(thiophen-2-ylformohydrazido)carbonyl]quinoxaline-1,4-diium-1,4-bis(olate)
• Synonyms: 2-methyl-3-{[2-(2-thienylcarbonyl)hydrazino]carbonyl}quinoxalinediium-1,4-diolate

Database IDs

• MDL Number: MFCD00277301
• PubChem SID: 162070011
• PubChem CID: 2779260

CALCULATED PROPERTIES

• Acid pKa: 9.504733
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.28398508
• LogD (pH = 7.4): 0.28101313
• Log P: 0.28402314
• Molar Refractivity: 89.7343 cm^3
• Polarizability: 32.804142 Å^3
• Polar Surface Area: 109.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true