Molecule

ID:15926

General Information
Structure
MolImage
Molecular Formula
C₈H₈BrNO₂
Molecular Mass
230.05862
Exact Mass
228.9738405
Charge
0
InChI
InChI=1S/C8H8BrNO2/c9-6-5-7-3-1-2-4-8(7)10(11)12/h1-4H,5-6H2
InChIKey
SJLIPOVZERLCNL-UHFFFAOYSA-N
Canonic Smiles
BrCCc1ccccc1[N+](=O)[O-]
Isomeric Smiles
c1ccc(c(c1)CCBr)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.9746284
LogD (pH = 7.4)
2.9746284
Log P
2.9746284
Molar Refractivity
50.9881
Polarizability
18.622759
Polar Surface Area
45.82
Rotatable Bonds
3
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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