5-phenyl-2,3,6,7-tetrahydro-1,4-thiazepine-3,7-dicarboxylic acid

• ChemBase ID: 184055
• Molecular Formular: C13H13NO4S
• Molecular Mass: 279.31162
• Monoisotopic Mass: 279.0565289
• SMILES: N1=C(CC(SCC1C(=O)O)C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)C1SCC(N=C(C1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C13H13NO4S/c15-12(16)10-7-19-11(13(17)18)6-9(14-10)8-4-2-1-3-5-8/h1-5,10-11H,6-7H2,(H,15,16)(H,17,18)
• InChIKey: CNFDHDGTMZDLAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-2,3,6,7-tetrahydro-1,4-thiazepine-3,7-dicarboxylic acid
• IUPAC Traditional name: 5-phenyl-2,3,6,7-tetrahydro-1,4-thiazepine-3,7-dicarboxylic acid

Database IDs

• PubChem SID: 164239965
• PubChem CID: 3734454

CALCULATED PROPERTIES

• Acid pKa: 3.5269403
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8361273
• LogD (pH = 7.4): -4.9285274
• Log P: 1.2537287
• Molar Refractivity: 70.4882 cm^3
• Polarizability: 27.361073 Å^3
• Polar Surface Area: 86.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds