Molecule

ID:86692

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₅Cl₂N₅S
Molecular Mass
428.3376
Exact Mass
427.04252187
Charge
0
InChI
InChI=1S/C20H15Cl2N5S/c1-13-11-17(24-19(22)23-13)18-25-26-20(28-12-14-5-3-2-4-6-14)27(18)16-9-7-15(21)8-10-16/h2-11H,12H2,1H3
InChIKey
MAMMCMPQAQZLEM-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)n1c(SCc2ccccc2)nnc1c1cc(C)nc(n1)Cl
Isomeric Smiles
n1(c2ccc(cc2)Cl)c(nnc1SCc1ccccc1)c1cc(nc(n1)Cl)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
5.1958957
LogD (pH = 7.4)
5.1959
Log P
5.1959
Molar Refractivity
137.4054
Polarizability
45.146484
Polar Surface Area
56.49
Rotatable Bonds
5
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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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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