Molecule

ID:82608

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅NOS₂
Molecular Mass
265.3943
Exact Mass
265.05950611
Charge
0
InChI
InChI=1S/C13H15NOS2/c1-4-16-12-11-8(10(7-14)17-12)5-13(2,3)6-9(11)15/h4-6H2,1-3H3
InChIKey
MBSBTZDYHQSAAV-UHFFFAOYSA-N
Canonic Smiles
CCSc1sc(c2c1C(=O)CC(C2)(C)C)C#N
Isomeric Smiles
s1c(c2c(c1C#N)CC(CC2=O)(C)C)SCC
Calculated Properties
JChem
Acid pKa
16.85223
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.6844115
LogD (pH = 7.4)
3.6844115
Log P
3.6844115
Molar Refractivity
72.6785
Polarizability
27.965342
Polar Surface Area
40.86
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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