Molecule

ID:15820

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈ClN₃O
Molecular Mass
267.75452
Exact Mass
267.11383989
Charge
0
InChI
InChI=1S/C13H18ClN3O/c14-12-5-3-10(4-6-12)8-17-7-1-2-11(9-17)13(18)16-15/h3-6,11H,1-2,7-9,15H2,(H,16,18)
InChIKey
LMBDWMNZXDYEGW-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)C1CCCN(C1)Cc1ccc(cc1)Cl
Isomeric Smiles
C1CC(CN(C1)Cc1ccc(cc1)Cl)C(=O)NN
Calculated Properties
JChem
Acid pKa
12.272978
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.0582396
LogD (pH = 7.4)
0.7155009
Log P
1.6442871
Molar Refractivity
73.9397
Polarizability
28.51401
Polar Surface Area
58.36
Rotatable Bonds
3
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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