Molecule

ID:84642

General Information
Structure
MolImage
Molecular Formula
C₇H₇NO₄S
Molecular Mass
201.19978
Exact Mass
201.00957871
Charge
0
InChI
InChI=1S/C7H7NO4S/c1-13(11,12)7-4-2-6(3-5-7)8(9)10/h2-5H,1H3
InChIKey
XONGBDXIFQIQBN-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(cc1)S(=O)(=O)C
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1)[N+](=O)[O-])C
Calculated Properties
JChem
Acid pKa
19.631756
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.75353855
LogD (pH = 7.4)
0.75353855
Log P
0.75353855
Molar Refractivity
46.3821
Polarizability
18.286987
Polar Surface Area
77.28
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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