Molecule

ID:86706

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁ClN₂OS
Molecular Mass
278.75724
Exact Mass
278.02806166
Charge
0
InChI
InChI=1S/C13H11ClN2OS/c1-8-3-5-10(6-4-8)18-12(17)11-7-9(2)15-13(14)16-11/h3-7H,1-2H3
InChIKey
PCJWILMBKUMLOB-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)SC(=O)c1cc(C)nc(n1)Cl
Isomeric Smiles
n1c(cc(nc1Cl)C)C(=O)Sc1ccc(cc1)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.9249175
LogD (pH = 7.4)
3.9249177
Log P
3.9249177
Molar Refractivity
75.7278
Polarizability
28.631882
Polar Surface Area
42.85
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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