Molecule

ID:78587

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁ClN₂S
Molecular Mass
238.73644
Exact Mass
238.03314704
Charge
0
InChI
InChI=1S/C11H11ClN2S/c1-13-6-10-7-15-11(14-10)8-3-2-4-9(12)5-8/h2-5,7,13H,6H2,1H3
InChIKey
YHQACXKNKUPSSA-UHFFFAOYSA-N
Canonic Smiles
CNCc1csc(n1)c1cccc(c1)Cl
Isomeric Smiles
n1c(c2cc(ccc2)Cl)scc1CNC
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.25055954
LogD (pH = 7.4)
1.9709578
Log P
2.9006743
Molar Refractivity
73.8986
Polarizability
25.446585
Polar Surface Area
24.92
Rotatable Bonds
3
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
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Molecule Details
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References
Bioactivity
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