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

• ChemBase ID: 228866
• Molecular Formular: C11H6N2O3S
• Molecular Mass: 246.24194
• Monoisotopic Mass: 246.00991306
• SMILES: c12c(nc3n(c1=O)cccc3)sc(c2)C(=O)O
• Canonical SMILES: OC(=O)c1sc2c(c1)c(=O)n1c(n2)cccc1
• InChI: InChI=1S/C11H6N2O3S/c14-10-6-5-7(11(15)16)17-9(6)12-8-3-1-2-4-13(8)10/h1-5H,(H,15,16)
• InChIKey: XRKODIKJABCNFA-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-carboxylic acid
• 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-carboxylic acid
• Synonyms: 4-Oxo-4H-1-thia-4a,9-diaza-cyclopenta[b]naphthalene-2-carboxylic acid

Database IDs

• MDL Number: MFCD02725386
• PubChem SID: 164284776
• PubChem CID: 2376873

CALCULATED PROPERTIES

• Acid pKa: 3.3190446
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6163341
• LogD (pH = 7.4): -1.8669058
• Log P: 1.3965554
• Molar Refractivity: 64.2753 cm^3
• Polarizability: 22.302353 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.063

Product Information

• Purity: 95%