Molecule

ID:27656

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₂S₂
Molecular Mass
267.36712
Exact Mass
267.03877066
Charge
0
InChI
InChI=1S/C12H13NO2S2/c1-2-15-12(14)10-8-5-3-4-6-9(8)17-11(10)13-7-16/h2-6H2,1H3
InChIKey
UGKJYSQOLXXTJG-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(N=C=S)sc2c1CCCC2
Isomeric Smiles
c1(c(c2c(s1)CCCC2)C(=O)OCC)N=C=S
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.8864875
LogD (pH = 7.4)
4.8864875
Log P
4.8864875
Molar Refractivity
73.5808
Polarizability
27.46312
Polar Surface Area
38.66
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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