Molecule

ID:27366

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₂O₄S
Molecular Mass
232.25688
Exact Mass
232.05177787
Charge
0
InChI
InChI=1S/C8H12N2O4S/c1-13-6-3-4-8(7(5-6)14-2)15(11,12)10-9/h3-5,10H,9H2,1-2H3
InChIKey
ATIQRHKUIYAQID-UHFFFAOYSA-N
Canonic Smiles
COc1cc(OC)ccc1S(=O)(=O)NN
Isomeric Smiles
S(=O)(=O)(c1c(cc(cc1)OC)OC)NN
Calculated Properties
JChem
Acid pKa
9.756394
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.03242076
LogD (pH = 7.4)
-0.019250264
Log P
-0.03254164
Molar Refractivity
55.6264
Polarizability
22.158102
Polar Surface Area
90.65
Rotatable Bonds
3
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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