Molecule

ID:75583

General Information
Structure
MolImage
Molecular Formula
C₈H₉NO₃
Molecular Mass
167.16196
Exact Mass
167.05824315
Charge
0
InChI
InChI=1S/C8H9NO3/c1-6-3-4-7(9(10)11)8(5-6)12-2/h3-5H,1-2H3
InChIKey
XCOUVPWGTSKINY-UHFFFAOYSA-N
Canonic Smiles
COc1cc(C)ccc1[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1c(cc(cc1)C)OC)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.26898
LogD (pH = 7.4)
2.26898
Log P
2.26898
Molar Refractivity
43.8829
Polarizability
16.50654
Polar Surface Area
52.37
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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