Molecule

ID:72364

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇ClN₂OS
Molecular Mass
296.81558
Exact Mass
296.07501185
Charge
0
InChI
InChI=1S/C14H17ClN2OS/c1-9(15)13(18)17-14-11(8-16)10-6-4-2-3-5-7-12(10)19-14/h9H,2-7H2,1H3,(H,17,18)
InChIKey
OPGCHVJYXDQBRZ-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(NC(=O)C(Cl)C)sc2c1CCCCCC2
Isomeric Smiles
c1(c(c2c(s1)CCCCCC2)C#N)NC(=O)C(Cl)C
Calculated Properties
JChem
Acid pKa
10.177956
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.5934205
LogD (pH = 7.4)
4.592742
Log P
4.593429
Molar Refractivity
78.7777
Polarizability
29.577234
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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