Molecule

ID:110809

General Information
Structure
Molecular Formula
C₁₂H₈N₂O₄S
Molecular Mass
276.26792
Exact Mass
276.02047775
Charge
0
InChI
InChI=1S/C12H8N2O4S/c15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18/h1-8H
InChIKey
ZZTJMQPRKBNGNX-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(cc1)Sc1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
[O-][N+](=O)c1ccc(Sc2ccc(cc2)[N+](=O)[O-])cc1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
4.0419636
LogD (pH = 7.4)
4.0419636
Log P
4.0419636
Molar Refractivity
73.3915
Polarizability
26.728426
Polar Surface Area
91.64
Rotatable Bonds
4
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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