Molecule

ID:68944

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂O₄S
Molecular Mass
216.21442
Exact Mass
216.02047775
Charge
0
InChI
InChI=1S/C7H8N2O4S/c8-5-3-4(1-2-6(5)10)14(12,13)7(9)11/h1-3,10H,8H2,(H2,9,11)
InChIKey
CLOGGGKIBULFPF-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1N)S(=O)(=O)C(=O)N
Isomeric Smiles
C(=O)(N)S(=O)(=O)c1cc(c(cc1)O)N
Calculated Properties
JChem
Acid pKa
8.21711
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-0.43207553
LogD (pH = 7.4)
-0.49187943
Log P
-0.43098256
Molar Refractivity
49.8398
Polarizability
19.416365
Polar Surface Area
123.48
Rotatable Bonds
2
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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