Molecule

ID:27650

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅NO₂S₂
Molecular Mass
281.3937
Exact Mass
281.05442073
Charge
0
InChI
InChI=1S/C13H15NO2S2/c1-16-13(15)11-9-6-4-2-3-5-7-10(9)18-12(11)14-8-17/h2-7H2,1H3
InChIKey
RWSOHHLCOWETST-UHFFFAOYSA-N
Canonic Smiles
S=C=Nc1sc2c(c1C(=O)OC)CCCCCC2
Isomeric Smiles
c1(c(c2c(s1)CCCCCC2)C(=O)OC)N=C=S
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
5.418817
LogD (pH = 7.4)
5.418817
Log P
5.418817
Molar Refractivity
78.0342
Polarizability
29.299452
Polar Surface Area
38.66
Rotatable Bonds
3
Lipinski's Rule of Five
false
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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