Molecule

ID:75324

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₂
Molecular Mass
163.17326
Exact Mass
163.06332853
Charge
0
InChI
InChI=1S/C9H9NO2/c11-10(12)9-6-2-4-7-3-1-5-8(7)9/h2,4,6H,1,3,5H2
InChIKey
ZQABKMBXKCJTPM-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cccc2c1CCC2
Isomeric Smiles
[N+](=O)(c1c2c(ccc1)CCC2)[O-]
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.9209156
LogD (pH = 7.4)
2.9209156
Log P
2.9209156
Molar Refractivity
46.2639
Polarizability
16.835226
Polar Surface Area
45.82
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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