Molecule

ID:77450

General Information
Structure
MolImage
Molecular Formula
C₆H₉BrClNO
Molecular Mass
226.49876
Exact Mass
224.95560359
Charge
0
InChI
InChI=1S/C6H8BrNO.ClH/c1-8-4-5-2-3-9-6(5)7;/h2-3,8H,4H2,1H3;1H
InChIKey
GYLBKUAMHLATCB-UHFFFAOYSA-N
Canonic Smiles
CNCc1ccoc1Br.Cl
Isomeric Smiles
o1c(c(cc1)CNC)Br.Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-1.4020332
LogD (pH = 7.4)
0.33086264
Log P
1.1409483
Molar Refractivity
39.2242
Polarizability
15.354565
Polar Surface Area
25.17
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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