5-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxylic acid

• ChemBase ID: 237892
• Molecular Formular: C10H6N2O2S
• Molecular Mass: 218.23184
• Monoisotopic Mass: 218.01499844
• SMILES: c12c(n3c(n1)cccc3)cc(s2)C(=O)O
• Canonical SMILES: OC(=O)c1sc2c(c1)n1c(n2)cccc1
• InChI: InChI=1S/C10H6N2O2S/c13-10(14)7-5-6-9(15-7)11-8-3-1-2-4-12(6)8/h1-5H,(H,13,14)
• InChIKey: DZJHCXAWQGHBST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-thia-1,7-diazatricyclo[6.4.0.0^2,^6]dodeca-2(6),3,7,9,11-pentaene-4-carboxylic acid
• IUPAC Traditional name: 5-thia-1,7-diazatricyclo[6.4.0.0^2,^6]dodeca-2(6),3,7,9,11-pentaene-4-carboxylic acid
• Synonyms: thieno[2',3':4,5]imidazo[1,2-a]pyridine-2-carboxylic acid

Database IDs

• MDL Number: MFCD06660502
• PubChem SID: 164293802
• PubChem CID: 5101518

CALCULATED PROPERTIES

• Acid pKa: 3.1158812
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3388969
• LogD (pH = 7.4): -1.5971402
• Log P: 0.89207745
• Molar Refractivity: 56.1469 cm^3
• Polarizability: 21.191748 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.572

Product Information

• Purity: 95%