Molecule

ID:82644

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₃S₂
Molecular Mass
299.40898
Exact Mass
299.06498541
Charge
0
InChI
InChI=1S/C13H17NO3S2/c1-4-17-12(15)11-8-6-5-7-9(14-16-2)10(8)13(18-3)19-11/h4-7H2,1-3H3
InChIKey
ZCFWTKKNQLHEQX-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1sc(c2c1CCC/C/2=N\OC)SC
Isomeric Smiles
s1c(c2c(c1C(=O)OCC)CCC/C/2=N\OC)SC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.7357845
LogD (pH = 7.4)
3.7359426
Log P
3.7359445
Molar Refractivity
78.2133
Polarizability
30.02895
Polar Surface Area
47.89
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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