3-({[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]methyl}sulfanyl)propanoic acid

• ChemBase ID: 33622
• Molecular Formular: C13H19N3O4S
• Molecular Mass: 313.37266
• Monoisotopic Mass: 313.1096271
• SMILES: c1(nc(no1)CSCCC(=O)O)C(=O)N1CCCCCC1
• Canonical SMILES: OC(=O)CCSCc1noc(n1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C13H19N3O4S/c17-11(18)5-8-21-9-10-14-12(20-15-10)13(19)16-6-3-1-2-4-7-16/h1-9H2,(H,17,18)
• InChIKey: ZVENYAWZTQDURZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]methyl}sulfanyl)propanoic acid
• IUPAC Traditional name: 3-({[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]methyl}sulfanyl)propanoic acid
• Synonyms: 3-({[5-(Azepan-1-ylcarbonyl)-1,2,4-oxadiazol-3-yl] methyl}thio)propanoic acid

Database IDs

• MDL Number: MFCD12026889
• PubChem SID: 160996929
• PubChem CID: 25219316

CALCULATED PROPERTIES

• Acid pKa: 3.6278818
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5507943
• LogD (pH = 7.4): -2.052307
• Log P: 1.3188959
• Molar Refractivity: 79.7039 cm^3
• Polarizability: 29.706635 Å^3
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false