Molecule

ID:109571

General Information
Structure
MolImage
Molecular Formula
C₈H₉NO₂
Molecular Mass
151.16256
Exact Mass
151.06332853
Charge
0
InChI
InChI=1S/C8H9NO2/c1-6-3-4-8(9(10)11)7(2)5-6/h3-5H,1-2H3
InChIKey
BBUPBICWUURTNP-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)C)[N+](=O)[O-]
Isomeric Smiles
Cc1ccc(c(C)c1)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.9400728
LogD (pH = 7.4)
2.9400728
Log P
2.9400728
Molar Refractivity
42.4609
Polarizability
15.721618
Polar Surface Area
43.14
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation