Molecule

ID:18779

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂O₄S
Molecular Mass
216.21442
Exact Mass
216.02047775
Charge
0
InChI
InChI=1S/C7H8N2O4S/c1-5-2-3-6(14(8,12)13)4-7(5)9(10)11/h2-4H,1H3,(H2,8,12,13)
InChIKey
HVCWTENLJRUJPU-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(ccc1C)S(=O)(=O)N
Isomeric Smiles
c1cc(cc(c1C)[N+](=O)[O-])S(=O)(=O)N
Calculated Properties
JChem
Acid pKa
9.802786
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.032663
LogD (pH = 7.4)
1.0311636
Log P
1.0326822
Molar Refractivity
49.5776
Polarizability
19.38436
Polar Surface Area
103.3
Rotatable Bonds
2
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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