2-[(3-nitropyridin-2-yl)sulfanyl]pyridin-1-ium-1-olate

• ChemBase ID: 78930
• Molecular Formular: C10H7N3O3S
• Molecular Mass: 249.24588
• Monoisotopic Mass: 249.0208121
• SMILES: [N+](=O)(c1cccnc1Sc1[n+](cccc1)[O-])[O-]
• Canonical SMILES: [O-][N+](=O)c1cccnc1Sc1cccc[n+]1[O-]
• InChI: InChI=1S/C10H7N3O3S/c14-12-7-2-1-5-9(12)17-10-8(13(15)16)4-3-6-11-10/h1-7H
• InChIKey: ZIRKXGMRHFYXSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-nitropyridin-2-yl)sulfanyl]pyridin-1-ium-1-olate
• IUPAC Traditional name: 2-[(3-nitropyridin-2-yl)sulfanyl]pyridin-1-ium-1-olate
• Synonyms: 2-[(3-nitro-2-pyridyl)thio]pyridinium-1-olate

Database IDs

• MDL Number: MFCD00117110
• PubChem SID: 162043693
• PubChem CID: 2774448

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6078128
• LogD (pH = 7.4): 1.6078132
• Log P: 1.6078132
• Molar Refractivity: 64.9778 cm^3
• Polarizability: 23.597195 Å^3
• Polar Surface Area: 84.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true