Molecule

ID:37030

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₂O₃
Molecular Mass
178.14484
Exact Mass
178.03784206
Charge
0
InChI
InChI=1S/C8H6N2O3/c9-5-6-13-8-3-1-7(2-4-8)10(11)12/h1-4H,6H2
InChIKey
HFRYXZNUOFIXGS-UHFFFAOYSA-N
Canonic Smiles
N#CCOc1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
c1c(ccc(c1)OCC#N)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.2914909
LogD (pH = 7.4)
1.2914909
Log P
1.2914909
Molar Refractivity
43.9056
Polarizability
16.472002
Polar Surface Area
76.16
Rotatable Bonds
3
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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