Molecule

ID:82808

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₂S₂
Molecular Mass
267.36712
Exact Mass
267.03877066
Charge
0
InChI
InChI=1S/C12H13NO2S2/c1-2-15-11(14)7-10-12(16)13-8-5-3-4-6-9(8)17-10/h3-6,10H,2,7H2,1H3,(H,13,16)
InChIKey
CTXDYDXAQWIFEN-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)CC1Sc2ccccc2NC1=S
Isomeric Smiles
N1C(=S)C(CC(=O)OCC)Sc2ccccc12
Calculated Properties
JChem
Acid pKa
5.435606
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.2386718
LogD (pH = 7.4)
1.3270437
Log P
2.5486925
Molar Refractivity
75.3063
Polarizability
29.026707
Polar Surface Area
38.33
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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