Molecule

ID:62729

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)15-4-2-3-9(7-15)5-10-6-11(12)14-8-13-10/h6,8-9H,2-5,7H2,1H3
InChIKey
OWVVJLJCVYCFQD-UHFFFAOYSA-N
Canonic Smiles
Clc1ncnc(c1)CC1CCCN(C1)S(=O)(=O)C
Isomeric Smiles
S(=O)(=O)(N1CC(Cc2cc(ncn2)Cl)CCC1)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.48043036
LogD (pH = 7.4)
0.4804415
Log P
0.48044166
Molar Refractivity
71.2765
Polarizability
28.035084
Polar Surface Area
63.16
Rotatable Bonds
2
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
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References
Bioactivity
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