Molecule

ID:57956

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀BrNO₂
Molecular Mass
244.0852
Exact Mass
242.98949057
Charge
0
InChI
InChI=1S/C9H10BrNO2/c1-2-13-8-4-3-6(9(11)12)5-7(8)10/h3-5H,2H2,1H3,(H2,11,12)
InChIKey
SRZRPLQMWADZAD-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1Br)C(=O)N
Isomeric Smiles
c1cc(c(cc1C(=O)N)Br)OCC
Calculated Properties
JChem
Acid pKa
14.295269
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7917753
LogD (pH = 7.4)
1.7917755
Log P
1.7917755
Molar Refractivity
53.971
Polarizability
20.420593
Polar Surface Area
52.32
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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