11-chloro-3-oxo-7-thia-2-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-6-carboxylic acid

• ChemBase ID: 263989
• Molecular Formular: C11H8ClNO3S
• Molecular Mass: 269.70412
• Monoisotopic Mass: 268.9913418
• SMILES: C12(N(c3c(S1)ccc(c3)Cl)C(=O)CC2)C(=O)O
• Canonical SMILES: Clc1ccc2c(c1)N1C(=O)CCC1(S2)C(=O)O
• InChI: InChI=1S/C11H8ClNO3S/c12-6-1-2-8-7(5-6)13-9(14)3-4-11(13,17-8)10(15)16/h1-2,5H,3-4H2,(H,15,16)
• InChIKey: BXUSSTYMXIMALU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-chloro-3-oxo-7-thia-2-azatricyclo[6.4.0.0^2,^6]dodeca-1(12),8,10-triene-6-carboxylic acid
• IUPAC Traditional name: 11-chloro-3-oxo-7-thia-2-azatricyclo[6.4.0.0^2,^6]dodeca-1(12),8,10-triene-6-carboxylic acid
• Synonyms: 11-chloro-3-oxo-7-thia-2-azatricyclo[6.4.0.0^{2,6}]dodeca-1(8),9,11-triene-6-carboxylic acid

Database IDs

• MDL Number: MFCD13196222
• PubChem SID: 164319899
• PubChem CID: 45792467

CALCULATED PROPERTIES

• Acid pKa: 3.0861514
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.21818154
• LogD (pH = 7.4): -1.2981529
• Log P: 2.1652734
• Molar Refractivity: 63.8649 cm^3
• Polarizability: 24.824482 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.494

Product Information

• Purity: 95%