Molecule

ID:115746

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO₂S₂
Molecular Mass
279.37782
Exact Mass
279.03877066
Charge
0
InChI
InChI=1S/C13H13NO2S2/c1-9-2-4-10(5-3-9)7-17-13-14-11(8-18-13)6-12(15)16/h2-5,8H,6-7H2,1H3,(H,15,16)
InChIKey
BRNJSPKALKCOKZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1csc(n1)SCc1ccc(cc1)C
Isomeric Smiles
n1c(scc1CC(=O)O)SCc1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
3.9002528
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.4934225
LogD (pH = 7.4)
0.8870125
Log P
4.102221
Molar Refractivity
74.1372
Polarizability
28.586964
Polar Surface Area
50.19
Rotatable Bonds
5
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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