Molecule

ID:88322

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄N₂O₄S
Molecular Mass
258.29416
Exact Mass
258.06742794
Charge
0
InChI
InChI=1S/C10H14N2O4S/c1-14-8-4-9(15-2)12-7(11-8)5-17-6-10(13)16-3/h4H,5-6H2,1-3H3
InChIKey
HPYPIJRGWKGUEX-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CSCc1nc(OC)cc(n1)OC
Isomeric Smiles
n1c(cc(nc1CSCC(=O)OC)OC)OC
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
1.23283
LogD (pH = 7.4)
1.2329037
Log P
1.2329047
Molar Refractivity
64.3816
Polarizability
24.872437
Polar Surface Area
70.54
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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