Molecule

ID:89088

General Information
Structure
MolImage
Molecular Formula
C₆H₅NO₃S
Molecular Mass
171.1738
Exact Mass
170.99901403
Charge
0
InChI
InChI=1S/C6H5NO3S/c1-4(8)5-2-6(7(9)10)11-3-5/h2-3H,1H3
InChIKey
JGXUDXHPIWIXJZ-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1scc(c1)C(=O)C
Isomeric Smiles
s1cc(C(=O)C)cc1[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
15.204673
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.4173155
LogD (pH = 7.4)
1.4173155
Log P
1.4173155
Molar Refractivity
40.0512
Polarizability
14.791608
Polar Surface Area
62.89
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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