Molecule

ID:62728

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆ClN₃O₂S
Molecular Mass
289.78164
Exact Mass
289.06517545
Charge
0
InChI
InChI=1S/C11H16ClN3O2S/c1-8-13-10(7-11(12)14-8)9-3-5-15(6-4-9)18(2,16)17/h7,9H,3-6H2,1-2H3
InChIKey
UFPYYDJRMBYBRE-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(nc(n1)C)C1CCN(CC1)S(=O)(=O)C
Isomeric Smiles
S(=O)(=O)(N1CCC(c2nc(nc(c2)Cl)C)CC1)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.97895503
LogD (pH = 7.4)
0.9790547
Log P
0.97905594
Molar Refractivity
71.4028
Polarizability
27.962294
Polar Surface Area
63.16
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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