10-(methylamino)-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one

• ChemBase ID: 129668
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: CNC1Cn2c3c(C1)cccc3[nH]c2=O
• Canonical SMILES: CNC1Cc2cccc3c2n(C1)c(=O)[nH]3
• InChI: InChI=1S/C11H13N3O/c1-12-8-5-7-3-2-4-9-10(7)14(6-8)11(15)13-9/h2-4,8,12H,5-6H2,1H3,(H,13,15)
• InChIKey: RKZSNTNMEFVBDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-(methylamino)-1,3-diazatricyclo[6.3.1.0^4,^1^2]dodeca-4,6,8(12)-trien-2-one
• IUPAC Traditional name: sumanirole
• Synonyms: Sumanirole

Database IDs

• CAS Number: 179386-43-7
• PubChem SID: 162223957
• PubChem CID: 21252527; 9818479
• CHEMBL: 419792
• Chemspider ID: 7994229
• Unique Ingredient Identifier: 3E93IV1U45
• Wikipedia Title: Sumanirole

CALCULATED PROPERTIES

• Acid pKa: 12.884821
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.1628203
• LogD (pH = 7.4): -0.7841525
• Log P: 0.9256609
• Molar Refractivity: 58.8149 cm^3
• Polarizability: 21.919672 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true