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: 121376
• Molecular Formular: C9H6N4O3S
• Molecular Mass: 250.23394
• Monoisotopic Mass: 250.01606107
• SMILES: n12c(ncn2)Sc2c(C1O)cc([N+](=O)[O-])cc2
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)C(O)n1c(S2)ncn1
• InChI: InChI=1S/C9H6N4O3S/c14-8-6-3-5(13(15)16)1-2-7(6)17-9-10-4-11-12(8)9/h1-4,8,14H
• InChIKey: YRPGNKJOKGQCKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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: 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: 7-nitro-9H-benzo[e][1,2,4]triazolo[5,1-b][1,3]thiazin-9-ol

Database IDs

• PubChem SID: 162215729
• PubChem CID: 3153943

CALCULATED PROPERTIES

• Acid pKa: 11.331393
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9145702
• LogD (pH = 7.4): 1.9145224
• Log P: 1.9145732
• Molar Refractivity: 73.2021 cm^3
• Polarizability: 22.62736 Å^3
• Polar Surface Area: 96.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true