Molecule

ID:70053

General Information
Structure
MolImage
Molecular Formula
C₆H₅NO₄S
Molecular Mass
187.1732
Exact Mass
186.99392865
Charge
0
InChI
InChI=1S/C6H5NO4S/c1-11-6(8)4-2-3-5(12-4)7(9)10/h2-3H,1H3
InChIKey
ROZWUNOYMSUTKS-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(s1)C(=O)OC
Isomeric Smiles
c1(ccc(s1)[N+](=O)[O-])C(=O)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.9955844
LogD (pH = 7.4)
1.9955844
Log P
1.9955844
Molar Refractivity
40.4536
Polarizability
15.569687
Polar Surface Area
69.44
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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