Molecule

ID:62596

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆ClN₃O
Molecular Mass
253.72794
Exact Mass
253.09818983
Charge
0
InChI
InChI=1S/C12H16ClN3O/c1-8-7-11(13)15-12(14-8)10-3-5-16(6-4-10)9(2)17/h7,10H,3-6H2,1-2H3
InChIKey
AQGXEZNAIQNDAI-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(Cl)nc(n1)C1CCN(CC1)C(=O)C
Isomeric Smiles
n1c(nc(cc1Cl)C)C1CCN(C(=O)C)CC1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.3502539
LogD (pH = 7.4)
1.3503002
Log P
1.3503008
Molar Refractivity
67.8018
Polarizability
25.641836
Polar Surface Area
46.09
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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