Molecule

ID:88435

General Information
Structure
MolImage
Molecular Formula
C₇H₇NO₄S
Molecular Mass
201.19978
Exact Mass
201.00957871
Charge
0
InChI
InChI=1S/C7H7NO4S/c8-13(11,12)6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)(H2,8,11,12)
InChIKey
KDNIOKSLVIGAAN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccccc1S(=O)(=O)N
Isomeric Smiles
S(=O)(=O)(c1c(cccc1)C(=O)O)N
Calculated Properties
JChem
Acid pKa
2.173295
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.8786771
LogD (pH = 7.4)
-3.284547
Log P
0.2368595
Molar Refractivity
45.4721
Polarizability
18.070509
Polar Surface Area
97.46
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
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References
Bioactivity
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