10-amino-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one

• ChemBase ID: 285634
• Molecular Formular: C9H9N3OS
• Molecular Mass: 207.25226
• Monoisotopic Mass: 207.04663292
• SMILES: n12c(nc3c(c1=O)ccs3)C(CC2)N
• Canonical SMILES: NC1CCn2c1nc1sccc1c2=O
• InChI: InChI=1S/C9H9N3OS/c10-6-1-3-12-7(6)11-8-5(9(12)13)2-4-14-8/h2,4,6H,1,3,10H2
• InChIKey: IQZVOECAPBMACT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-amino-6-thia-1,8-diazatricyclo[7.3.0.0^3,^7]dodeca-3(7),4,8-trien-2-one
• IUPAC Traditional name: 10-amino-6-thia-1,8-diazatricyclo[7.3.0.0^3,^7]dodeca-3(7),4,8-trien-2-one
• Synonyms: 10-amino-6-thia-1,8-diazatricyclo[7.3.0.0^{3,7}]dodeca-3(7),4,8-trien-2-one

Database IDs

• MDL Number: MFCD21602598
• PubChem SID: 180671165
• PubChem CID: 73994744

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3108342
• LogD (pH = 7.4): -0.6191876
• Log P: 0.11981573
• Molar Refractivity: 54.5537 cm^3
• Polarizability: 20.039412 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.707

Product Information

• Purity: 95%