Molecule

ID:69114

General Information
Structure
MolImage
Molecular Formula
C₇H₇NO₂S
Molecular Mass
169.20098
Exact Mass
169.01974947
Charge
0
InChI
InChI=1S/C7H7NO2S/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3
InChIKey
LYERWKWSYZQUDA-UHFFFAOYSA-N
Canonic Smiles
CSc1ccccc1[N+](=O)[O-]
Isomeric Smiles
S(c1c(cccc1)[N+](=O)[O-])C
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
17.091822
Polar Surface Area
43.14
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
No Data Available
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Molecule Details
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References
Bioactivity
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