Molecule

ID:63245

General Information
Structure
MolImage
Molecular Formula
C₁₂H₇ClIN₃O₂S
Molecular Mass
419.62535
Exact Mass
418.89922316
Charge
0
InChI
InChI=1S/C12H7ClIN3O2S/c13-11-9-6-10(14)17(12(9)16-7-15-11)20(18,19)8-4-2-1-3-5-8/h1-7H
InChIKey
PEVCDMDOTQHPPL-UHFFFAOYSA-N
Canonic Smiles
Clc1ncnc2c1cc(n2S(=O)(=O)c1ccccc1)I
Isomeric Smiles
Clc1ncnc2n(S(=O)(=O)c3ccccc3)c(I)cc12
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.4355228
LogD (pH = 7.4)
3.4362068
Log P
3.4362156
Molar Refractivity
84.3092
Polarizability
34.104107
Polar Surface Area
64.85
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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