Molecule

ID:81772

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₇Cl₃N₄O₂S
Molecular Mass
471.78788
Exact Mass
470.01377984
Charge
0
InChI
InChI=1S/C19H17Cl3N4O2S/c1-12-10-17(14(21)11-13(12)20)29(27,28)26-8-6-25(7-9-26)19-18(22)23-15-4-2-3-5-16(15)24-19/h2-5,10-11H,6-9H2,1H3
InChIKey
VITDLIVZXBVNHE-UHFFFAOYSA-N
Canonic Smiles
Clc1nc2ccccc2nc1N1CCN(CC1)S(=O)(=O)c1cc(C)c(cc1Cl)Cl
Isomeric Smiles
S(=O)(=O)(c1cc(c(cc1Cl)Cl)C)N1CCN(c2nc3c(nc2Cl)cccc3)CC1
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
5.2307925
LogD (pH = 7.4)
5.23089
Log P
5.230891
Molar Refractivity
116.7807
Polarizability
46.23834
Polar Surface Area
66.4
Rotatable Bonds
2
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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