Molecule

ID:90068

General Information
Structure
MolImage
Molecular Formula
C₇H₇NO₄S
Molecular Mass
201.19978
Exact Mass
201.00957871
Charge
0
InChI
InChI=1S/C7H7NO4S/c9-8(10)6-13(11,12)7-4-2-1-3-5-7/h1-5H,6H2
InChIKey
ADKLJTCVZHUANG-UHFFFAOYSA-N
Canonic Smiles
O=S(=O)(c1ccccc1)C[N+](=O)[O-]
Isomeric Smiles
S(=O)(=O)(c1ccccc1)C[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
8.825603
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.77023953
LogD (pH = 7.4)
0.7544727
Log P
0.7704443
Molar Refractivity
45.4275
Polarizability
18.327784
Polar Surface Area
79.96
Rotatable Bonds
3
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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