Molecule

ID:44302

General Information
Structure
MolImage
Molecular Formula
C₉H₆N₂O₂S
Molecular Mass
206.22114
Exact Mass
206.01499844
Charge
0
InChI
InChI=1S/C9H6N2O2S/c12-11(13)8-1-2-9(10-5-8)7-3-4-14-6-7/h1-6H
InChIKey
MFGDQOROSUNYHZ-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(nc1)c1cscc1
Isomeric Smiles
c1cc(ncc1[N+](=O)[O-])c1ccsc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.5090733
LogD (pH = 7.4)
2.5090752
Log P
2.5090752
Molar Refractivity
53.0958
Polarizability
20.90703
Polar Surface Area
58.71
Rotatable Bonds
2
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
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Molecule Details
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References
Bioactivity
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