Molecule

ID:37408

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO₂S₂
Molecular Mass
279.37782
Exact Mass
279.03877066
Charge
0
InChI
InChI=1S/C13H13NO2S2/c1-8(2)16-10-5-3-4-9(6-10)7-11-12(15)14-13(17)18-11/h3-8H,1-2H3,(H,14,15,17)/b11-7+
InChIKey
OMFWLYLAOJXAOG-YRNVUSSQSA-N
Canonic Smiles
CC(Oc1cccc(c1)/C=C\1/SC(=NC1=O)S)C
Isomeric Smiles
C\1(=C/c2cc(ccc2)OC(C)C)/C(=O)N=C(S1)S
Calculated Properties
JChem
Acid pKa
5.806326
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.1875188
LogD (pH = 7.4)
2.324472
Log P
3.346686
Molar Refractivity
78.3003
Polarizability
29.986904
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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