Molecule

ID:117477

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄ClN₃O₂S
Molecular Mass
311.78716
Exact Mass
311.04952538
Charge
0
InChI
InChI=1S/C13H14ClN3O2S/c14-10-3-1-9(2-4-10)12-7-13(15)17(16-12)11-5-6-20(18,19)8-11/h1-4,7,11H,5-6,8,15H2
InChIKey
ZMUFSATWWRPCCV-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)c1nn(c(c1)N)C1CCS(=O)(=O)C1
Isomeric Smiles
n1(nc(cc1N)c1ccc(cc1)Cl)C1CS(=O)(=O)CC1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.0756977
LogD (pH = 7.4)
1.0786372
Log P
1.0786749
Molar Refractivity
89.0351
Polarizability
31.906496
Polar Surface Area
77.98
Rotatable Bonds
2
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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