Molecule

ID:36726

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₂S₂
Molecular Mass
265.35124
Exact Mass
265.0231206
Charge
0
InChI
InChI=1S/C12H11NO2S2/c1-2-15-11(14)10-9(13-12(16)17-10)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,13,16)
InChIKey
QFSCMRZQAUGMFZ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1sc(nc1c1ccccc1)S
Isomeric Smiles
c1(sc(nc1c1ccccc1)S)C(=O)OCC
Calculated Properties
JChem
Acid pKa
7.2988067
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.9287066
LogD (pH = 7.4)
3.6008036
Log P
3.9352958
Molar Refractivity
70.0717
Polarizability
28.410257
Polar Surface Area
39.19
Rotatable Bonds
4
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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