Molecule

ID:95621

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₃Cl₃FN₃O
Molecular Mass
412.6727232
Exact Mass
411.01082331
Charge
0
InChI
InChI=1S/C18H13Cl3FN3O/c1-9-12(8-13-14(19)4-3-5-15(13)22)10(2)25(24-9)18(26)11-6-16(20)23-17(21)7-11/h3-7H,8H2,1-2H3
InChIKey
KSXRRWIWHQLWKA-UHFFFAOYSA-N
Canonic Smiles
Clc1nc(Cl)cc(c1)C(=O)n1nc(c(c1C)Cc1c(F)cccc1Cl)C
Isomeric Smiles
n1(nc(C)c(c1C)Cc1c(cccc1Cl)F)C(=O)c1cc(nc(c1)Cl)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
5.0516543
LogD (pH = 7.4)
5.0516567
Log P
5.0516567
Molar Refractivity
103.7611
Polarizability
38.138042
Polar Surface Area
47.78
Rotatable Bonds
3
Lipinski's Rule of Five
false
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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