Molecule

ID:68151

General Information
Structure
MolImage
Molecular Formula
C₉H₆N₂O₂
Molecular Mass
174.15614
Exact Mass
174.04292744
Charge
0
InChI
InChI=1S/C9H6N2O2/c12-11(13)8-3-4-9-7(6-8)2-1-5-10-9/h1-6H
InChIKey
SMHPLBXIVNQFBA-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc2c(c1)cccn2
Isomeric Smiles
n1cccc2cc(ccc12)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.0678384
LogD (pH = 7.4)
2.070846
Log P
2.0708847
Molar Refractivity
46.2998
Polarizability
18.796885
Polar Surface Area
56.03
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
No Data Available
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Molecule Details
References
Bioactivity
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