10-amino-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one

• ChemBase ID: 285635
• Molecular Formular: C10H11N3OS
• Molecular Mass: 221.27884
• Monoisotopic Mass: 221.06228299
• SMILES: n1c2n(c(=O)c3c1scc3)CCCC2N
• Canonical SMILES: NC1CCCn2c1nc1sccc1c2=O
• InChI: InChI=1S/C10H11N3OS/c11-7-2-1-4-13-8(7)12-9-6(10(13)14)3-5-15-9/h3,5,7H,1-2,4,11H2
• InChIKey: MOYHGZHERSRARH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-amino-6-thia-1,8-diazatricyclo[7.4.0.0^3,^7]trideca-3(7),4,8-trien-2-one
• IUPAC Traditional name: 10-amino-6-thia-1,8-diazatricyclo[7.4.0.0^3,^7]trideca-3(7),4,8-trien-2-one
• Synonyms: 10-amino-6-thia-1,8-diazatricyclo[7.4.0.0^{3,7}]trideca-3(7),4,8-trien-2-one

Database IDs

• MDL Number: MFCD21602599
• PubChem SID: 180671166
• PubChem CID: 73994745

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8210546
• LogD (pH = 7.4): -0.13235193
• Log P: 0.6371784
• Molar Refractivity: 59.1983 cm^3
• Polarizability: 21.868021 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.148

Product Information

• Purity: 95%