Molecule
ID:95312
General Information
Molecular Formula
C₂₁H₁₂Cl₅FN₂O₂
Molecular Mass
520.5955832
Exact Mass
517.93254425
Charge
0
InChI
InChI=1S/C21H12Cl5FN2O2/c1-10(28-29-19-15(24)7-12(23)8-16(19)25)14-6-11(22)9-17(26)20(14)31-21(30)13-4-2-3-5-18(13)27/h2-9,29H,1H3
InChIKey
JQIGDBYLCQXMDS-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(Cl)c(c(c1)/C(=N\Nc1c(Cl)cc(cc1Cl)Cl)/C)OC(=O)c1ccccc1F
Isomeric Smiles
O(c1c(cc(cc1/C(=N\Nc1c(cc(cc1Cl)Cl)Cl)/C)Cl)Cl)C(=O)c1ccccc1F
Calculated Properties
JChem
Acid pKa
13.61069
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
8.469891
LogD (pH = 7.4)
8.470072
Log P
8.4701185
Molar Refractivity
124.2418
Polarizability
46.87923
Polar Surface Area
50.69
Rotatable Bonds
6
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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