11-nitro-8λ6-thia-2,3,5,7-tetraazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-8,8-dione

• ChemBase ID: 273040
• Molecular Formular: C8H5N5O4S
• Molecular Mass: 267.2214
• Monoisotopic Mass: 267.00622467
• SMILES: S1(=O)(=O)Nc2n(c3c1cc([N+](=O)[O-])cc3)ncn2
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)S(=O)(=O)Nc1n2ncn1
• InChI: InChI=1S/C8H5N5O4S/c14-13(15)5-1-2-6-7(3-5)18(16,17)11-8-9-4-10-12(6)8/h1-4H,(H,9,10,11)
• InChIKey: OGPCFMYIPOQMOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-nitro-8λ^6-thia-2,3,5,7-tetraazatricyclo[7.4.0.0^2,^6]trideca-1(9),3,5,10,12-pentaene-8,8-dione
• IUPAC Traditional name: 11-nitro-8λ^6-thia-2,3,5,7-tetraazatricyclo[7.4.0.0^2,^6]trideca-1(9),3,5,10,12-pentaene-8,8-dione
• Synonyms: 11-nitro-8$l^{6}-thia-2,3,5,7-tetraazatricyclo[7.4.0.0^{2,6}]trideca-1(9),3,5,10,12-pentaene-8,8-dione

Database IDs

• MDL Number: MFCD18785458
• PubChem SID: 164328950
• PubChem CID: 52908248

CALCULATED PROPERTIES

• Acid pKa: 5.3855367
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.20928068
• LogD (pH = 7.4): -0.4005703
• Log P: 0.51119834
• Molar Refractivity: 61.166 cm^3
• Polarizability: 23.162651 Å^3
• Polar Surface Area: 122.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.145

Product Information

• Purity: 95%