Molecule

ID:91161

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉NO₂S
Molecular Mass
231.27036
Exact Mass
231.03539953
Charge
0
InChI
InChI=1S/C12H9NO2S/c14-13(15)11-8-4-5-9-12(11)16-10-6-2-1-3-7-10/h1-9H
InChIKey
ZPWNCSAEXUDWTN-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccccc1Sc1ccccc1
Isomeric Smiles
S(c1ccccc1)c1c(cccc1)[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
66.0668
Polarizability
24.818226
Polar Surface Area
45.82
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation