Molecule

ID:86046

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃ClN₄O₂
Molecular Mass
292.72092
Exact Mass
292.07270336
Charge
0
InChI
InChI=1S/C13H13ClN4O2/c1-20-13(19)9-11(15)18-12(10(14)17-9)16-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H3,15,16,18)
InChIKey
FLCZFLPPQOXHDF-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1nc(Cl)c(nc1N)NCc1ccccc1
Isomeric Smiles
n1c(c(nc(c1Cl)NCc1ccccc1)N)C(=O)OC
Calculated Properties
JChem
Acid pKa
14.800228
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.7586694
LogD (pH = 7.4)
2.75869
Log P
2.7586904
Molar Refractivity
79.3974
Polarizability
28.680027
Polar Surface Area
90.13
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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