7-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

• ChemBase ID: 13573
• Molecular Formular: C7H7ClN2O3S
• Molecular Mass: 234.66008
• Monoisotopic Mass: 233.98659077
• SMILES: N12C(=C(CSC1C(C2=O)N)Cl)C(=O)O
• Canonical SMILES: O=C1C(N)C2N1C(=C(CS2)Cl)C(=O)O
• InChI: InChI=1S/C7H7ClN2O3S/c8-2-1-14-6-3(9)5(11)10(6)4(2)7(12)13/h3,6H,1,9H2,(H,12,13)
• InChIKey: OQSAFIZCBAZPMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• IUPAC Traditional name: 7-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• Synonyms: 7-Amino-3-chloro-8-oxo-5-thia-1-aza-bicyclo-[4.2.0]oct-2-ene-2-carboxylic acid

Database IDs

• MDL Number: MFCD03650764
• PubChem SID: 160976880
• PubChem CID: 40957

CALCULATED PROPERTIES

• Acid pKa: 2.9637938
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.1385946
• LogD (pH = 7.4): -3.4176698
• Log P: -3.1372151
• Molar Refractivity: 52.4004 cm^3
• Polarizability: 20.295874 Å^3
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false