Molecule

ID:83326

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈N₂O₄S₂
Molecular Mass
308.33292
Exact Mass
307.99254875
Charge
0
InChI
InChI=1S/C12H8N2O4S2/c15-13(16)9-5-1-3-7-11(9)19-20-12-8-4-2-6-10(12)14(17)18/h1-8H
InChIKey
NXCKJENHTITELM-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccccc1SSc1ccccc1[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1c(cccc1)SSc1ccccc1[N+](=O)[O-])[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
4.4537134
LogD (pH = 7.4)
4.4537134
Log P
4.4537134
Molar Refractivity
75.1012
Polarizability
29.823154
Polar Surface Area
86.28
Rotatable Bonds
5
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