Molecule

ID:95708

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀Cl₂FN₃O₂
Molecular Mass
330.1418032
Exact Mass
329.01341016
Charge
0
InChI
InChI=1S/C13H10Cl2FN3O2/c1-21-10-6-9(7-2-4-8(16)5-3-7)17-13(18-10)19-12(20)11(14)15/h2-6,11H,1H3,(H,17,18,19,20)
InChIKey
WLVMFRYAFGRDLB-UHFFFAOYSA-N
Canonic Smiles
COc1nc(NC(=O)C(Cl)Cl)nc(c1)c1ccc(cc1)F
Isomeric Smiles
n1c(cc(nc1NC(=O)C(Cl)Cl)c1ccc(cc1)F)OC
Calculated Properties
JChem
Acid pKa
11.598233
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.8602319
LogD (pH = 7.4)
3.8602967
Log P
3.8603241
Molar Refractivity
79.2644
Polarizability
30.336765
Polar Surface Area
64.11
Rotatable Bonds
4
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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