Molecule

ID:32547

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃O₃
Molecular Mass
249.2658
Exact Mass
249.11134136
Charge
0
InChI
InChI=1S/C12H15N3O3/c1-12(2,3)18-11(16)15-10-8(5-13)6-14-7-9(10)17-4/h6-7H,1-4H3,(H,14,15,16)
InChIKey
WXWGKRBGUTYZKD-UHFFFAOYSA-N
Canonic Smiles
COc1cncc(c1NC(=O)OC(C)(C)C)C#N
Isomeric Smiles
c1(cncc(c1NC(=O)OC(C)(C)C)C#N)OC
Calculated Properties
JChem
Acid pKa
11.5903845
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.3649323
LogD (pH = 7.4)
1.3649325
Log P
1.3649595
Molar Refractivity
66.3781
Polarizability
24.92957
Polar Surface Area
84.24
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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