Molecule

ID:56111

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀BrNO₂
Molecular Mass
244.0852
Exact Mass
242.98949057
Charge
0
InChI
InChI=1S/C9H10BrNO2/c1-13-8-4-2-3-7(5-8)11-9(12)6-10/h2-5H,6H2,1H3,(H,11,12)
InChIKey
JWGUWIRYYZPGHM-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)Nc1cccc(c1)OC
Isomeric Smiles
C(C(=O)Nc1cccc(c1)OC)Br
Calculated Properties
JChem
Acid pKa
13.297014
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.776124
LogD (pH = 7.4)
1.7761235
Log P
1.776124
Molar Refractivity
55.1209
Polarizability
20.514864
Polar Surface Area
38.33
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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