Molecule

ID:17539

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆ClN₃O₂
Molecular Mass
281.73804
Exact Mass
281.09310445
Charge
0
InChI
InChI=1S/C13H16ClN3O2/c1-3-16-10-6-5-9(15-12(18)8-14)7-11(10)17(4-2)13(16)19/h5-7H,3-4,8H2,1-2H3,(H,15,18)
InChIKey
KCZVTJRMDBWKPO-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1ccc2c(c1)n(CC)c(=O)n2CC
Isomeric Smiles
c12c(n(c(=O)n1CC)CC)ccc(c2)NC(=O)CCl
Calculated Properties
JChem
Acid pKa
13.290652
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7240782
LogD (pH = 7.4)
1.7240777
Log P
1.7240782
Molar Refractivity
75.34
Polarizability
27.880651
Polar Surface Area
52.65
Rotatable Bonds
4
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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