Molecule

ID:36985

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉NO₂S₂
Molecular Mass
239.31396
Exact Mass
239.00747053
Charge
0
InChI
InChI=1S/C10H9NO2S2/c1-13-8-4-2-7(3-5-8)11-9(12)6-15-10(11)14/h2-5H,6H2,1H3
InChIKey
BEYLABROUJKUBN-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)N1C(=S)SCC1=O
Isomeric Smiles
N1(C(=O)CSC1=S)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
17.405327
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.3360686
LogD (pH = 7.4)
2.3360686
Log P
2.3360686
Molar Refractivity
64.668
Polarizability
25.376848
Polar Surface Area
29.54
Rotatable Bonds
2
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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