Molecule

ID:36792

General Information
Structure
Molecular Formula
C₇H₉NO₃S₂
Molecular Mass
219.28126
Exact Mass
219.00238515
Charge
0
InChI
InChI=1S/C7H9NO3S2/c1-10-3-4-5(6(9)11-2)13-7(12)8-4/h3H2,1-2H3,(H,8,12)
InChIKey
GPDNWNDXSLDBNA-UHFFFAOYSA-N
Canonic Smiles
COCc1nc(sc1C(=O)OC)S
Isomeric Smiles
c1(sc(nc1COC)S)C(=O)OC
Calculated Properties
JChem
Acid pKa
6.648056
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4739816
LogD (pH = 7.4)
0.7633199
Log P
1.5026608
Molar Refractivity
51.6038
Polarizability
20.125772
Polar Surface Area
48.42
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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