Molecule

ID:86359

General Information
Structure
Molecular Formula
C₁₂H₁₉NO₂S₂
Molecular Mass
273.41476
Exact Mass
273.08572085
Charge
0
InChI
InChI=1S/C12H19NO2S2/c1-12(2,3)9-7-17-10(13-9)5-6-16-8-11(14)15-4/h7H,5-6,8H2,1-4H3
InChIKey
YKPDMBCDDLCACG-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CSCCc1scc(n1)C(C)(C)C
Isomeric Smiles
n1c(scc1C(C)(C)C)CCSCC(=O)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.0553055
LogD (pH = 7.4)
3.0566792
Log P
3.0566967
Molar Refractivity
72.0835
Polarizability
28.364439
Polar Surface Area
39.19
Rotatable Bonds
7
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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