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

• ChemBase ID: 33617
• Molecular Formular: C12H17N3O4S
• Molecular Mass: 299.34608
• Monoisotopic Mass: 299.09397704
• SMILES: c1(nc(no1)CSCC(=O)O)C(=O)N1CCCCCC1
• Canonical SMILES: OC(=O)CSCc1noc(n1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C12H17N3O4S/c16-10(17)8-20-7-9-13-11(19-14-9)12(18)15-5-3-1-2-4-6-15/h1-8H2,(H,16,17)
• InChIKey: GWXZRJTZORDHAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12026884
• PubChem SID: 160996924
• PubChem CID: 25219311

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): -1.2268877
• LogD (pH = 7.4): -2.5595298
• Log P: 0.89865667
• Molar Refractivity: 75.1029 cm^3
• Polarizability: 27.890287 Å^3
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.362588
• H Acceptors: 5

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false