Molecule

ID:62095

General Information
Structure
Molecular Formula
C₁₂H₁₈ClN₃O₂S
Molecular Mass
303.80822
Exact Mass
303.08082551
Charge
0
InChI
InChI=1S/C12H18ClN3O2S/c1-15(2)19(17,18)16-6-5-11(9-16)7-10-3-4-12(13)14-8-10/h3-4,8,11H,5-7,9H2,1-2H3
InChIKey
TYAWHIGCCVVWCZ-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cn1)CC1CCN(C1)S(=O)(=O)N(C)C
Isomeric Smiles
S(=O)(=O)(N1CC(Cc2cnc(Cl)cc2)CC1)N(C)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.8590797
LogD (pH = 7.4)
0.85909253
Log P
0.8590927
Molar Refractivity
76.8462
Polarizability
30.40649
Polar Surface Area
53.51
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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