Molecule

ID:58007

General Information
Structure
MolImage
Molecular Formula
C₇H₉NO₃S₂
Molecular Mass
219.28126
Exact Mass
219.00238515
Charge
0
InChI
InChI=1S/C7H9NO3S2/c1-8-4-5(9)7-6(2-3-12-7)13(8,10)11/h2-3,5,9H,4H2,1H3
InChIKey
ZGUQGHZTQDUGBD-UHFFFAOYSA-N
Canonic Smiles
OC1CN(C)S(=O)(=O)c2c1scc2
Isomeric Smiles
S1(=O)(=O)c2c(C(CN1C)O)scc2
Calculated Properties
JChem
Acid pKa
12.9331
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.060402434
LogD (pH = 7.4)
0.06040118
Log P
0.06040245
Molar Refractivity
49.4163
Polarizability
19.842575
Polar Surface Area
57.61
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
Molecule Details
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References
Bioactivity
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