Molecule

ID:13722

General Information
Structure
MolImage
Molecular Formula
C₇H₇NO₂S
Molecular Mass
169.20098
Exact Mass
169.01974947
Charge
0
InChI
InChI=1S/C7H7NO2S/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3
InChIKey
NEZGPRYOJVPJKL-UHFFFAOYSA-N
Canonic Smiles
CSc1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
[O-][N+](=O)c1ccc(cc1)SC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.5414472
LogD (pH = 7.4)
2.5414472
Log P
2.5414472
Molar Refractivity
45.1374
Polarizability
17.083193
Polar Surface Area
43.14
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
References
Bioactivity
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