Molecule

ID:72368

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅ClN₂OS
Molecular Mass
282.789
Exact Mass
282.05936179
Charge
0
InChI
InChI=1S/C13H15ClN2OS/c1-7-3-4-9-10(6-15)13(18-11(9)5-7)16-12(17)8(2)14/h7-8H,3-5H2,1-2H3,(H,16,17)
InChIKey
DBXAQSNYAHLLSH-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(NC(=O)C(Cl)C)sc2c1CCC(C2)C
Isomeric Smiles
c1(c(c2c(s1)CC(CC2)C)C#N)NC(=O)C(Cl)C
Calculated Properties
JChem
Acid pKa
10.175439
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.9913023
LogD (pH = 7.4)
3.9906197
Log P
3.991311
Molar Refractivity
74.1243
Polarizability
27.747314
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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