Molecule

ID:53873

General Information
Structure
MolImage
Molecular Formula
C₈H₈BrNO₂
Molecular Mass
230.05862
Exact Mass
228.9738405
Charge
0
InChI
InChI=1S/C8H8BrNO2/c1-12-8(11)6-2-3-7(4-9)10-5-6/h2-3,5H,4H2,1H3
InChIKey
IRQSKJQDKUAART-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(nc1)CBr
Isomeric Smiles
c1c(ncc(c1)C(=O)OC)CBr
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.6129344
LogD (pH = 7.4)
1.6132555
Log P
1.6132596
Molar Refractivity
48.2546
Polarizability
18.536333
Polar Surface Area
39.19
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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