Molecule

ID:26877

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃ClN₂OS
Molecular Mass
268.76242
Exact Mass
268.04371173
Charge
0
InChI
InChI=1S/C12H13ClN2OS/c13-6-11(16)15-12-9(7-14)8-4-2-1-3-5-10(8)17-12/h1-6H2,(H,15,16)
InChIKey
LFUMGIOQKSBEQA-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1sc2c(c1C#N)CCCCC2
Isomeric Smiles
c1(c(c2c(s1)CCCCC2)C#N)NC(=O)CCl
Calculated Properties
JChem
Acid pKa
10.229829
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.5800886
LogD (pH = 7.4)
3.5794864
Log P
3.5800965
Molar Refractivity
69.6828
Polarizability
25.91845
Polar Surface Area
52.89
Rotatable Bonds
2
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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