Molecule

ID:62055

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈ClN₃O
Molecular Mass
267.75452
Exact Mass
267.11383989
Charge
0
InChI
InChI=1S/C13H18ClN3O/c1-10(18)17-7-2-3-11(6-8-17)9-12-4-5-13(14)16-15-12/h4-5,11H,2-3,6-9H2,1H3
InChIKey
GIBZSPFHAOLOIH-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(nn1)CC1CCCN(CC1)C(=O)C
Isomeric Smiles
N1(C(=O)C)CCC(Cc2nnc(Cl)cc2)CCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.0780549
LogD (pH = 7.4)
1.0780854
Log P
1.0780858
Molar Refractivity
73.3956
Polarizability
27.491516
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
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Molecule Details
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References
Bioactivity
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