Molecule

ID:60645

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NOS₃
Molecular Mass
295.44342
Exact Mass
295.01592704
Charge
0
InChI
InChI=1S/C13H13NOS3/c1-13(2)11-10(12(16)18-17-11)8-6-7(15-3)4-5-9(8)14-13/h4-6,14H,1-3H3
InChIKey
SPXSPOSYQMJSMI-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)c1c(=S)ssc1C(N2)(C)C
Isomeric Smiles
c12c(ssc2=S)C(Nc2c1cc(cc2)OC)(C)C
Calculated Properties
JChem
Acid pKa
18.562843
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.4859052
LogD (pH = 7.4)
3.5002704
Log P
3.5004568
Molar Refractivity
87.2722
Polarizability
33.051556
Polar Surface Area
21.26
Rotatable Bonds
1
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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