Molecule

ID:54124

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃O₂
Molecular Mass
233.2664
Exact Mass
233.11642674
Charge
0
InChI
InChI=1S/C12H15N3O2/c1-4-17-11(16)7-14-12-10(6-13)8(2)5-9(3)15-12/h5H,4,7H2,1-3H3,(H,14,15)
InChIKey
MTMXTABURXWLLJ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)CNc1nc(C)cc(c1C#N)C
Isomeric Smiles
c1c(nc(c(c1C)C#N)NCC(=O)OCC)C
Calculated Properties
JChem
Acid pKa
19.485924
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.3043071
LogD (pH = 7.4)
1.3043811
Log P
1.3043821
Molar Refractivity
65.365
Polarizability
24.07526
Polar Surface Area
75.01
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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