Molecule

ID:87019

General Information
Structure
Molecular Formula
C₈H₆N₂O₂
Molecular Mass
162.14544
Exact Mass
162.04292744
Charge
0
InChI
InChI=1S/C8H6N2O2/c1-6-4-7(5-9)2-3-8(6)10(11)12/h2-4H,1H3
InChIKey
IHVNKSXTJZNBQA-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(c(c1)C)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1ccc(cc1C)C#N)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.2827475
LogD (pH = 7.4)
2.2827475
Log P
2.2827475
Molar Refractivity
43.1413
Polarizability
15.813501
Polar Surface Area
66.93
Rotatable Bonds
1
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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