Molecule

ID:12294

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂O₄S
Molecular Mass
216.21442
Exact Mass
216.02047775
Charge
0
InChI
InChI=1S/C7H8N2O4S/c1-14(12,13)5-2-3-6(8)7(4-5)9(10)11/h2-4H,8H2,1H3
InChIKey
NDZFWKZHVAUUTN-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(ccc1N)S(=O)(=O)C
Isomeric Smiles
Nc1c(cc(cc1)S(=O)(=O)C)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
14.100146
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.5746126
LogD (pH = 7.4)
0.5746125
Log P
0.5746126
Molar Refractivity
52.0867
Polarizability
19.459558
Polar Surface Area
105.98
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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