Molecule

ID:37175

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀N₂O₄S
Molecular Mass
218.2303
Exact Mass
218.03612781
Charge
0
InChI
InChI=1S/C7H10N2O4S/c1-13-7-5-3-2-4-6(7)8-9-14(10,11)12/h2-5,8-9H,1H3,(H,10,11,12)
InChIKey
QHBUKVYSPKKBMV-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1NNS(=O)(=O)O
Isomeric Smiles
S(=O)(=O)(NNc1c(OC)cccc1)O
Calculated Properties
JChem
Acid pKa
-1.2597721
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-1.8482767
LogD (pH = 7.4)
-1.8482658
Log P
0.5281038
Molar Refractivity
51.45
Polarizability
20.049263
Polar Surface Area
87.66
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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