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

• ChemBase ID: 121381
• Molecular Formular: C15H10N4O3S
• Molecular Mass: 326.3299
• Monoisotopic Mass: 326.0473612
• SMILES: n12c(nc(n1)c1ccccc1)Sc1c(C2O)cc([N+](=O)[O-])cc1
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)C(O)n1c(S2)nc(n1)c1ccccc1
• InChI: InChI=1S/C15H10N4O3S/c20-14-11-8-10(19(21)22)6-7-12(11)23-15-16-13(17-18(14)15)9-4-2-1-3-5-9/h1-8,14,20H
• InChIKey: RLAXEQZJDNGASU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215734
• PubChem CID: 3153940

CALCULATED PROPERTIES

• Acid pKa: 11.32876
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.353294
• LogD (pH = 7.4): 4.353244
• Log P: 4.353295
• Molar Refractivity: 108.6132 cm^3
• Polarizability: 32.780437 Å^3
• Polar Surface Area: 96.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true