5-methyl-11-nitro-2-thia-4,6,7-triazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10,12-pentaen-8-ol

• ChemBase ID: 121409
• Molecular Formular: C10H8N4O3S
• Molecular Mass: 264.26052
• Monoisotopic Mass: 264.03171114
• SMILES: n12c(nc(n2)C)Sc2c(C1O)cc([N+](=O)[O-])cc2
• Canonical SMILES: Cc1nn2c(n1)Sc1c(C2O)cc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C10H8N4O3S/c1-5-11-10-13(12-5)9(15)7-4-6(14(16)17)2-3-8(7)18-10/h2-4,9,15H,1H3
• InChIKey: PFLLBKLYBNWSSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-11-nitro-2-thia-4,6,7-triazatricyclo[7.4.0.0^3,^7]trideca-1(9),3,5,10,12-pentaen-8-ol
• IUPAC Traditional name: 5-methyl-11-nitro-2-thia-4,6,7-triazatricyclo[7.4.0.0^3,^7]trideca-1(9),3,5,10,12-pentaen-8-ol
• Synonyms: 2-methyl-7-nitro-9H-benzo[e][1,2,4]triazolo[5,1-b][1,3]thiazin-9-ol

Database IDs

• PubChem SID: 162215762
• PubChem CID: 3153942

CALCULATED PROPERTIES

• Acid pKa: 11.335285
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5099518
• LogD (pH = 7.4): 2.5099049
• Log P: 2.5099552
• Molar Refractivity: 77.8265 cm^3
• Polarizability: 24.373156 Å^3
• Polar Surface Area: 96.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true