2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbohydrazide

• ChemBase ID: 230548
• Molecular Formular: C11H8N4O2S
• Molecular Mass: 260.27182
• Monoisotopic Mass: 260.03679652
• SMILES: c12c(nc3n(c1=O)cccc3)sc(c2)C(=O)NN
• Canonical SMILES: NNC(=O)c1sc2c(c1)c(=O)n1c(n2)cccc1
• InChI: InChI=1S/C11H8N4O2S/c12-14-9(16)7-5-6-10(18-7)13-8-3-1-2-4-15(8)11(6)17/h1-5H,12H2,(H,14,16)
• InChIKey: QLYSJUVTWUJOEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-6-thia-1,8-diazatricyclo[7.4.0.0^3,^7]trideca-3(7),4,8,10,12-pentaene-5-carbohydrazide
• IUPAC Traditional name: 2-oxo-6-thia-1,8-diazatricyclo[7.4.0.0^3,^7]trideca-3(7),4,8,10,12-pentaene-5-carbohydrazide
• Synonyms: 4-Oxo-4H-1-thia-4a,9-diaza-cyclopenta[b]naphthalene-2-carboxylic acid hydrazide

Database IDs

• MDL Number: MFCD06660654
• PubChem SID: 164286458
• PubChem CID: 3760858

CALCULATED PROPERTIES

• Acid pKa: 12.259077
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.45302793
• LogD (pH = 7.4): 0.45361966
• Log P: 0.45363268
• Molar Refractivity: 70.5816 cm^3
• Polarizability: 24.204702 Å^3
• Polar Surface Area: 87.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.489

Product Information

• Purity: 95%