Molecule

ID:28292

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀BrNO₂
Molecular Mass
244.0852
Exact Mass
242.98949057
Charge
0
InChI
InChI=1S/C9H10BrNO2/c1-11-9(12)6-13-8-5-3-2-4-7(8)10/h2-5H,6H2,1H3,(H,11,12)
InChIKey
HIEWPLFPHYPXIB-UHFFFAOYSA-N
Canonic Smiles
CNC(=O)COc1ccccc1Br
Isomeric Smiles
C(=O)(COc1c(Br)cccc1)NC
Calculated Properties
JChem
Acid pKa
14.05537
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.479044
LogD (pH = 7.4)
1.4790438
Log P
1.479044
Molar Refractivity
52.9475
Polarizability
20.618814
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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