Molecule

ID:27667

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₂O₂S
Molecular Mass
194.21044
Exact Mass
194.01499844
Charge
0
InChI
InChI=1S/C8H6N2O2S/c1-6-2-3-7(10(11)12)4-8(6)9-5-13/h2-4H,1H3
InChIKey
IQINAWYOKXCYQO-UHFFFAOYSA-N
Canonic Smiles
S=C=Nc1cc(ccc1C)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(N=C=S)c(cc1)C)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.4484758
LogD (pH = 7.4)
3.4484766
Log P
3.4484766
Molar Refractivity
55.4868
Polarizability
19.654243
Polar Surface Area
58.18
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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