Molecule

ID:26857

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉ClN₂OS
Molecular Mass
252.71996
Exact Mass
252.0124116
Charge
0
InChI
InChI=1S/C11H9ClN2OS/c12-6-10(15)14-11-13-9(7-16-11)8-4-2-1-3-5-8/h1-5,7H,6H2,(H,13,14,15)
InChIKey
FFAWPJLADWBKCB-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1scc(n1)c1ccccc1
Isomeric Smiles
c1(nc(cs1)c1ccccc1)NC(=O)CCl
Calculated Properties
JChem
Acid pKa
10.591816
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.124415
LogD (pH = 7.4)
3.1241531
Log P
3.1244185
Molar Refractivity
65.1201
Polarizability
25.766071
Polar Surface Area
41.99
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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