Molecule

ID:26879

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅ClN₂OS
Molecular Mass
282.789
Exact Mass
282.05936179
Charge
0
InChI
InChI=1S/C13H15ClN2OS/c14-7-12(17)16-13-10(8-15)9-5-3-1-2-4-6-11(9)18-13/h1-7H2,(H,16,17)
InChIKey
MAMJKPWFXZFPDS-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1sc2c(c1C#N)CCCCCC2
Isomeric Smiles
c1(c(c2c(s1)CCCCCC2)C#N)NC(=O)CCl
Calculated Properties
JChem
Acid pKa
10.229829
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.0246572
LogD (pH = 7.4)
4.024055
Log P
4.024665
Molar Refractivity
74.2838
Polarizability
27.746397
Polar Surface Area
52.89
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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