Molecule

ID:37356

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₂S₂
Molecular Mass
265.35124
Exact Mass
265.0231206
Charge
0
InChI
InChI=1S/C12H11NO2S2/c1-2-15-9-6-4-3-5-8(9)7-10-11(14)13-12(16)17-10/h3-7H,2H2,1H3,(H,13,14,16)/b10-7+
InChIKey
MDPKQOLAHHBQSR-JXMROGBWSA-N
Canonic Smiles
CCOc1ccccc1/C=C\1/SC(=NC1=O)S
Isomeric Smiles
C\1(=C/c2c(cccc2)OCC)/C(=O)N=C(S1)S
Calculated Properties
JChem
Acid pKa
5.9309306
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.8045883
LogD (pH = 7.4)
1.9405247
Log P
2.930111
Molar Refractivity
73.8815
Polarizability
28.147932
Polar Surface Area
38.66
Rotatable Bonds
3
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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