Molecule

ID:42150

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀BrNO₂
Molecular Mass
244.0852
Exact Mass
242.98949057
Charge
0
InChI
InChI=1S/C9H10BrNO2/c10-7-4-2-1-3-6(7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)
InChIKey
OETRFEPZCAGEMK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC(c1ccccc1Br)N
Isomeric Smiles
C(C(c1c(Br)cccc1)N)C(=O)O
Calculated Properties
JChem
Acid pKa
2.813643
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.6208017
LogD (pH = 7.4)
-0.62241334
Log P
-0.6203596
Molar Refractivity
52.6084
Polarizability
20.747087
Polar Surface Area
63.32
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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