Molecule

ID:91317

General Information
Structure
MolImage
Molecular Formula
C₈H₈BrNO₂
Molecular Mass
230.05862
Exact Mass
228.9738405
Charge
0
InChI
InChI=1S/C8H8BrNO2/c1-5-3-6(2)8(10(11)12)4-7(5)9/h3-4H,1-2H3
InChIKey
HYYJANCKMGXHLQ-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(Br)c(cc1C)C
Isomeric Smiles
Brc1c(cc(c(c1)[N+](=O)[O-])C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.7088253
LogD (pH = 7.4)
3.7088253
Log P
3.7088253
Molar Refractivity
51.0879
Polarizability
18.645489
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
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Molecule Details
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References
Bioactivity
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