Molecule

ID:40471

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁ClN₂OS
Molecular Mass
266.74654
Exact Mass
266.02806166
Charge
0
InChI
InChI=1S/C12H11ClN2OS/c1-8-14-10(6-12(16)15-8)7-17-11-4-2-9(13)3-5-11/h2-6H,7H2,1H3,(H,14,15,16)
InChIKey
ZEXDFZXJSACABT-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)SCc1cc(O)nc(n1)C
Isomeric Smiles
n1c(cc(nc1C)CSc1ccc(Cl)cc1)O
Calculated Properties
JChem
Acid pKa
11.975283
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.6641757
LogD (pH = 7.4)
3.6641731
Log P
3.6641843
Molar Refractivity
71.4428
Polarizability
27.260456
Polar Surface Area
46.01
Rotatable Bonds
3
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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