Molecule

ID:26868

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅ClN₂O₂S
Molecular Mass
286.7777
Exact Mass
286.05427641
Charge
0
InChI
InChI=1S/C12H15ClN2O2S/c1-6-2-3-7-8(4-6)18-12(10(7)11(14)17)15-9(16)5-13/h6H,2-5H2,1H3,(H2,14,17)(H,15,16)
InChIKey
LHOIRLRBNWOTOD-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1sc2c(c1C(=O)N)CCC(C2)C
Isomeric Smiles
c1(c(c2c(s1)CC(CC2)C)C(=O)N)NC(=O)CCl
Calculated Properties
JChem
Acid pKa
10.187178
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.0670824
LogD (pH = 7.4)
3.066418
Log P
3.067091
Molar Refractivity
72.9872
Polarizability
26.979645
Polar Surface Area
72.19
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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