Molecule

ID:89271

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(9)7(10-4-5)8(11)12-2/h3-4H,1-2H3
InChIKey
WBEKRCUPWRCRGA-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ncc(cc1Br)C
Isomeric Smiles
n1c(c(cc(c1)C)Br)C(=O)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.227056
LogD (pH = 7.4)
2.2270744
Log P
2.2270746
Molar Refractivity
48.2184
Polarizability
18.569456
Polar Surface Area
39.19
Rotatable Bonds
2
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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