Molecule

ID:26945

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄ClN₃O₂
Molecular Mass
279.72216
Exact Mass
279.07745438
Charge
0
InChI
InChI=1S/C13H14ClN3O2/c1-9-12(15-11(18)8-14)13(19)17(16(9)2)10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H,15,18)
InChIKey
FFEHHJFDJVQCCX-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1c(C)n(n(c1=O)c1ccccc1)C
Isomeric Smiles
c1(c(=O)n(n(c1C)C)c1ccccc1)NC(=O)CCl
Calculated Properties
JChem
Acid pKa
12.324598
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.6911569
LogD (pH = 7.4)
0.6911524
Log P
0.691157
Molar Refractivity
74.2387
Polarizability
27.656883
Polar Surface Area
52.65
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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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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