Molecule

ID:27063

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁ClN₂OS
Molecular Mass
242.72514
Exact Mass
242.02806166
Charge
0
InChI
InChI=1S/C10H11ClN2OS/c1-3-7-6(2)15-10(8(7)5-12)13-9(14)4-11/h3-4H2,1-2H3,(H,13,14)
InChIKey
YWIRSEAMVGSMOJ-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1sc(c(c1C#N)CC)C
Isomeric Smiles
c1(c(c(c(s1)C)CC)C#N)NC(=O)CCl
Calculated Properties
JChem
Acid pKa
10.2415
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.1546774
LogD (pH = 7.4)
3.1540911
Log P
3.154685
Molar Refractivity
62.36
Polarizability
22.976713
Polar Surface Area
52.89
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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