Molecule

ID:136203

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO₂S₂
Molecular Mass
279.37782
Exact Mass
279.03877066
Charge
0
InChI
InChI=1S/C13H13NO2S2/c1-13(9-14,8-7-11(15)16)18-12(17)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,15,16)
InChIKey
YNKQCPNHMVAWHN-UHFFFAOYSA-N
Canonic Smiles
N#CC(SC(=S)c1ccccc1)(CCC(=O)O)C
Isomeric Smiles
CC(CCC(=O)O)(C#N)SC(=S)c1ccccc1
Calculated Properties
JChem
Acid pKa
2.776274
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.8327649
LogD (pH = 7.4)
-0.001657629
Log P
3.4941995
Molar Refractivity
77.579
Polarizability
30.087502
Polar Surface Area
61.09
Rotatable Bonds
6
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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