8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-9,15-dione

• ChemBase ID: 193242
• Molecular Formular: C13H9NO3S2
• Molecular Mass: 291.34546
• Monoisotopic Mass: 291.00238515
• SMILES: c12c([nH]c(=O)s2)SCC2C1c1c(OC2=O)cccc1
• Canonical SMILES: O=C1Oc2ccccc2C2C1CSc1c2sc(=O)[nH]1
• InChI: InChI=1S/C13H9NO3S2/c15-12-7-5-18-11-10(19-13(16)14-11)9(7)6-3-1-2-4-8(6)17-12/h1-4,7,9H,5H2,(H,14,16)
• InChIKey: PTQADHQETJNTJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.0^2,^7.0^1^3,^1^7]heptadeca-2(7),3,5,13(17)-tetraene-9,15-dione
• IUPAC Traditional name: 8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.0^2,^7.0^1^3,^1^7]heptadeca-2(7),3,5,13(17)-tetraene-9,15-dione

Database IDs

• PubChem SID: 164249152
• PubChem CID: 3461003

CALCULATED PROPERTIES

• Acid pKa: 9.677876
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3345137
• LogD (pH = 7.4): 2.332516
• Log P: 2.3345392
• Molar Refractivity: 84.6965 cm^3
• Polarizability: 28.959164 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds