Molecule

ID:62619

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆ClN₃O₂S
Molecular Mass
289.78164
Exact Mass
289.06517545
Charge
0
InChI
InChI=1S/C11H16ClN3O2S/c1-18(16,17)15-6-2-3-9(8-15)7-10-11(12)14-5-4-13-10/h4-5,9H,2-3,6-8H2,1H3
InChIKey
ZMKLYBPTEZSBTO-UHFFFAOYSA-N
Canonic Smiles
Clc1nccnc1CC1CCCN(C1)S(=O)(=O)C
Isomeric Smiles
S(=O)(=O)(N1CC(Cc2c(nccn2)Cl)CCC1)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
-0.031393036
LogD (pH = 7.4)
-0.03139283
Log P
-0.031392828
Molar Refractivity
70.2984
Polarizability
28.04574
Polar Surface Area
63.16
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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