Molecule

ID:7917

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉NO₂S
Molecular Mass
231.27036
Exact Mass
231.03539953
Charge
0
InChI
InChI=1S/C12H9NO2S/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h1-9H
InChIKey
RJCBYBQJVXVVKB-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(cc1)Sc1ccccc1
Isomeric Smiles
c1c(ccc(c1)Sc1ccccc1)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.1019793
LogD (pH = 7.4)
4.1019793
Log P
4.1019793
Molar Refractivity
65.0626
Polarizability
24.810638
Polar Surface Area
43.14
Rotatable Bonds
3
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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