Molecule

ID:41562

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁BrN₂O
Molecular Mass
279.13254
Exact Mass
278.00547498
Charge
0
InChI
InChI=1S/C12H11BrN2O/c1-15(2)8-9(7-14)12(16)10-5-3-4-6-11(10)13/h3-6,8H,1-2H3/b9-8+
InChIKey
YACLVWZVUUPOTD-CMDGGOBGSA-N
Canonic Smiles
N#C/C(=C\N(C)C)/C(=O)c1ccccc1Br
Isomeric Smiles
c1cccc(c1Br)C(=O)/C(=C/N(C)C)/C#N
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.455696
LogD (pH = 7.4)
2.4558308
Log P
2.4558325
Molar Refractivity
67.4894
Polarizability
24.956753
Polar Surface Area
44.1
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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