10-(thiomorpholin-4-ylmethyl)-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-9-one

• ChemBase ID: 227126
• Molecular Formular: C15H16N4OS
• Molecular Mass: 300.37874
• Monoisotopic Mass: 300.10448215
• SMILES: n1(c(=O)c2c3c(c[nH]c3ccc2)cn1)CN1CCSCC1
• Canonical SMILES: O=c1n(ncc2c3c1cccc3[nH]c2)CN1CCSCC1
• InChI: InChI=1S/C15H16N4OS/c20-15-12-2-1-3-13-14(12)11(8-16-13)9-17-19(15)10-18-4-6-21-7-5-18/h1-3,8-9,16H,4-7,10H2
• InChIKey: NHJVCQGKVIXORU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-(thiomorpholin-4-ylmethyl)-3,10,11-triazatricyclo[6.4.1.0^4,^1^3]trideca-1,4(13),5,7,11-pentaen-9-one
• IUPAC Traditional name: 10-(thiomorpholin-4-ylmethyl)-3,10,11-triazatricyclo[6.4.1.0^4,^1^3]trideca-1,4(13),5,7,11-pentaen-9-one

Database IDs

• PubChem SID: 164283036
• PubChem CID: 71754263

CALCULATED PROPERTIES

• Acid pKa: 13.379437
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6137127
• LogD (pH = 7.4): 1.7992686
• Log P: 1.8022312
• Molar Refractivity: 86.3494 cm^3
• Polarizability: 33.267155 Å^3
• Polar Surface Area: 51.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds