Molecule

ID:10133

General Information
Structure
MolImage
Molecular Formula
C₈H₇NO₆S
Molecular Mass
245.20928
Exact Mass
244.99940795
Charge
0
InChI
InChI=1S/C8H7NO6S/c1-16(14,15)5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3,(H,10,11)
InChIKey
QNOUABMNRMROSL-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(ccc1C(=O)O)S(=O)(=O)C
Isomeric Smiles
S(=O)(=O)(C)c1ccc(c(c1)[N+](=O)[O-])C(=O)O
Calculated Properties
JChem
Acid pKa
1.1440231
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-3.0580058
LogD (pH = 7.4)
-3.117532
Log P
0.41112146
Molar Refractivity
53.6383
Polarizability
20.781773
Polar Surface Area
114.58
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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