Molecule

ID:53762

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂O₄S
Molecular Mass
216.21442
Exact Mass
216.02047775
Charge
0
InChI
InChI=1S/C7H8N2O4S/c1-13-6(10)5-3-8-7(9-4-5)14(2,11)12/h3-4H,1-2H3
InChIKey
QXRHSAOUKBOTKW-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cnc(nc1)S(=O)(=O)C
Isomeric Smiles
S(=O)(=O)(c1ncc(C(=O)OC)cn1)C
Calculated Properties
JChem
Acid pKa
19.035606
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
-0.427693
LogD (pH = 7.4)
-0.427693
Log P
-0.427693
Molar Refractivity
48.6972
Polarizability
19.149923
Polar Surface Area
86.22
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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