Molecule

ID:28378

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₂O₃
Molecular Mass
178.14484
Exact Mass
178.03784206
Charge
0
InChI
InChI=1S/C8H6N2O3/c1-13-8-3-2-7(10(11)12)4-6(8)5-9/h2-4H,1H3
InChIKey
LTYIIDMVVUWOGP-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(ccc1OC)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(C#N)c(cc1)OC)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.6116549
LogD (pH = 7.4)
1.6116549
Log P
1.6116549
Molar Refractivity
45.5675
Polarizability
16.611519
Polar Surface Area
78.84
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
No Data Available
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Molecule Details
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References
Bioactivity
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