Molecule

ID:104027

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄ClN₃O₂S
Molecular Mass
311.78716
Exact Mass
311.04952538
Charge
0
InChI
InChI=1S/C13H14ClN3O2S/c14-12-1-2-13(10-3-4-16-9-11(10)12)20(18,19)17-7-5-15-6-8-17/h1-4,9,15H,5-8H2
InChIKey
DIVCZQBJKQHGPC-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c2c1cncc2)S(=O)(=O)N1CCNCC1
Isomeric Smiles
Clc1ccc(c2ccncc12)S(=O)(=O)N1CCNCC1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.79578084
LogD (pH = 7.4)
0.66795003
Log P
0.8665494
Molar Refractivity
77.8628
Polarizability
32.266644
Polar Surface Area
62.3
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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