Molecule

ID:28678

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀N₂O₄S
Molecular Mass
218.2303
Exact Mass
218.03612781
Charge
0
InChI
InChI=1S/C7H10N2O4S/c1-12-5-4-6(13-2)9-7(8-5)14(3,10)11/h4H,1-3H3
InChIKey
ITDVJJVNAASTRS-UHFFFAOYSA-N
Canonic Smiles
COc1cc(OC)nc(n1)S(=O)(=O)C
Isomeric Smiles
c1c(nc(nc1OC)S(=O)(=O)C)OC
Calculated Properties
JChem
Acid pKa
19.030228
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
0.44240254
LogD (pH = 7.4)
0.44240254
Log P
0.44240254
Molar Refractivity
50.2253
Polarizability
19.74428
Polar Surface Area
78.38
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
References
Bioactivity
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