Molecule

ID:62595

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆ClN₃O
Molecular Mass
253.72794
Exact Mass
253.09818983
Charge
0
InChI
InChI=1S/C12H16ClN3O/c1-9(17)16-8-2-3-11(16)6-4-10-5-7-12(13)15-14-10/h5,7,11H,2-4,6,8H2,1H3
InChIKey
CUWXOJYWBPXYIZ-UHFFFAOYSA-N
Canonic Smiles
CC(=O)N1CCCC1CCc1ccc(nn1)Cl
Isomeric Smiles
N1(C(=O)C)C(CCc2nnc(Cl)cc2)CCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.84102386
LogD (pH = 7.4)
0.8410267
Log P
0.8410268
Molar Refractivity
68.5878
Polarizability
25.734919
Polar Surface Area
46.09
Rotatable Bonds
3
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
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Molecule Details
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References
Bioactivity
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