2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioylsulfanyl]acetic acid

• ChemBase ID: 190386
• Molecular Formular: C14H16N2O3S2
• Molecular Mass: 324.41844
• Monoisotopic Mass: 324.06023438
• SMILES: n12c([C@@H]3CN(C(=S)SCC(=O)O)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: OC(=O)CSC(=S)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C14H16N2O3S2/c17-12-3-1-2-11-10-4-9(6-16(11)12)5-15(7-10)14(20)21-8-13(18)19/h1-3,9-10H,4-8H2,(H,18,19)
• InChIKey: DFHGBKJKGOWVKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioylsulfanyl]acetic acid
• IUPAC Traditional name: [(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioylsulfanyl]acetic acid

Database IDs

• PubChem SID: 164246296
• PubChem CID: 905076

CALCULATED PROPERTIES

• Acid pKa: 4.301997
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.46214604
• LogD (pH = 7.4): -2.2010105
• Log P: 0.7605283
• Molar Refractivity: 88.6366 cm^3
• Polarizability: 33.25669 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds