Molecule

ID:51016

General Information
Structure
MolImage
Molecular Formula
C₉H₉BrN₂O
Molecular Mass
241.08456
Exact Mass
239.98982492
Charge
0
InChI
InChI=1S/C9H9BrN2O/c1-5-7(4-11)9(13-3)12-6(2)8(5)10/h1-3H3
InChIKey
TVKHQKFOAMVIQV-UHFFFAOYSA-N
Canonic Smiles
COc1nc(C)c(c(c1C#N)C)Br
Isomeric Smiles
c1(c(nc(c(c1C)Br)C)OC)C#N
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.4619994
LogD (pH = 7.4)
2.4620001
Log P
2.4620001
Molar Refractivity
53.6549
Polarizability
20.201323
Polar Surface Area
45.91
Rotatable Bonds
1
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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