Molecule

ID:51999

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₂O₂S
Molecular Mass
194.21044
Exact Mass
194.01499844
Charge
0
InChI
InChI=1S/C8H6N2O2S/c1-6-4-7(10(11)12)2-3-8(6)9-5-13/h2-4H,1H3
InChIKey
JEWJPETZSUMXII-UHFFFAOYSA-N
Canonic Smiles
S=C=Nc1ccc(cc1C)[N+](=O)[O-]
Isomeric Smiles
c1(c(cc(cc1)[N+](=O)[O-])C)N=C=S
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.448476
LogD (pH = 7.4)
3.4484766
Log P
3.4484766
Molar Refractivity
55.4868
Polarizability
19.65425
Polar Surface Area
58.18
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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