Molecule

ID:62058

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆ClN₃O
Molecular Mass
253.72794
Exact Mass
253.09818983
Charge
0
InChI
InChI=1S/C12H16ClN3O/c1-9(17)16-6-2-10(3-7-16)8-11-12(13)15-5-4-14-11/h4-5,10H,2-3,6-8H2,1H3
InChIKey
MEDWCFOUMGWVNH-UHFFFAOYSA-N
Canonic Smiles
CC(=O)N1CCC(CC1)Cc1nccnc1Cl
Isomeric Smiles
N1(C(=O)C)CCC(Cc2c(nccn2)Cl)CC1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.39561072
LogD (pH = 7.4)
0.3956146
Log P
0.39561462
Molar Refractivity
66.7744
Polarizability
25.651241
Polar Surface Area
46.09
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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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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