3-amino-5-(benzylsulfanyl)-6-chloropyrazine-2-carboxylic acid

• ChemBase ID: 84164
• Molecular Formular: C12H10ClN3O2S
• Molecular Mass: 295.7447
• Monoisotopic Mass: 295.01822526
• SMILES: n1c(c(nc(c1Cl)SCc1ccccc1)N)C(=O)O
• Canonical SMILES: Clc1nc(C(=O)O)c(nc1SCc1ccccc1)N
• InChI: InChI=1S/C12H10ClN3O2S/c13-9-11(16-10(14)8(15-9)12(17)18)19-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,14,16)(H,17,18)
• InChIKey: KJGHIMXKAOBMKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-(benzylsulfanyl)-6-chloropyrazine-2-carboxylic acid
• IUPAC Traditional name: 3-amino-5-(benzylsulfanyl)-6-chloropyrazine-2-carboxylic acid
• Synonyms: 3-amino-5-(benzylthio)-6-chloropyrazine-2-carboxylic acid

Database IDs

• MDL Number: MFCD00126803
• PubChem SID: 162071280
• PubChem CID: 563876

CALCULATED PROPERTIES

• Acid pKa: 3.9721434
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1282074
• LogD (pH = 7.4): 0.48962483
• Log P: 3.6644576
• Molar Refractivity: 77.2426 cm^3
• Polarizability: 28.529045 Å^3
• Polar Surface Area: 89.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true