11-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

• ChemBase ID: 251079
• Molecular Formular: C9H9N3OS
• Molecular Mass: 207.25226
• Monoisotopic Mass: 207.04663292
• SMILES: c12c(ncn(c1=O)N)sc1c2CCC1
• Canonical SMILES: Nn1cnc2c(c1=O)c1CCCc1s2
• InChI: InChI=1S/C9H9N3OS/c10-12-4-11-8-7(9(12)13)5-2-1-3-6(5)14-8/h4H,1-3,10H2
• InChIKey: NDZRIAHGWOGTGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-amino-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-12-one
• IUPAC Traditional name: 11-amino-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-12-one
• Synonyms: 11-amino-7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),9-trien-12-one

Database IDs

• MDL Number: MFCD01184095
• PubChem SID: 164306989
• PubChem CID: 3119939

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5141305
• LogD (pH = 7.4): 1.5148202
• Log P: 1.514829
• Molar Refractivity: 56.4685 cm^3
• Polarizability: 19.789282 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.089

Product Information

• Purity: 95%