Molecule
ID:84476
General Information
Molecular Formula
C₁₉H₁₃Cl₄N₃O
Molecular Mass
441.13802
Exact Mass
438.98127277
Charge
0
InChI
InChI=1S/C19H13Cl4N3O/c20-15-5-1-4-13(18(15)23)11-26(10-12-3-2-6-24-9-12)19(27)14-7-16(21)25-17(22)8-14/h1-9H,10-11H2
InChIKey
RSBPCPTVJSFLML-UHFFFAOYSA-N
Canonic Smiles
Clc1nc(Cl)cc(c1)C(=O)N(Cc1cccc(c1Cl)Cl)Cc1cccnc1
Isomeric Smiles
N(C(=O)c1cc(nc(c1)Cl)Cl)(Cc1c(c(ccc1)Cl)Cl)Cc1cccnc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
5.0691214
LogD (pH = 7.4)
5.140363
Log P
5.1413727
Molar Refractivity
111.183
Polarizability
41.959724
Polar Surface Area
46.09
Rotatable Bonds
5
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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