Molecule

ID:39593

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃N₃O₂
Molecular Mass
183.20772
Exact Mass
183.10077667
Charge
0
InChI
InChI=1S/C8H13N3O2/c1-4-13-7(12)8(2,3)11-6-9-5-10-11/h5-6H,4H2,1-3H3
InChIKey
KEZINXZYOGWBDR-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(n1ncnc1)(C)C
Isomeric Smiles
C(n1ncnc1)(C(=O)OCC)(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.69662625
LogD (pH = 7.4)
0.69679946
Log P
0.69680166
Molar Refractivity
58.945
Polarizability
18.12353
Polar Surface Area
57.01
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
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References
Bioactivity
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