Molecule

ID:77871

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁BrN₂O
Molecular Mass
279.13254
Exact Mass
278.00547498
Charge
0
InChI
InChI=1S/C12H11BrN2O/c1-15(2)8-10(7-14)12(16)9-3-5-11(13)6-4-9/h3-6,8H,1-2H3
InChIKey
HFPTXOGUUFRBIN-UHFFFAOYSA-N
Canonic Smiles
CN(/C=C(/C(=O)c1ccc(cc1)Br)\C#N)C
Isomeric Smiles
Brc1ccc(cc1)C(=O)/C(=C/N(C)C)/C#N
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.4556787
LogD (pH = 7.4)
2.4558306
Log P
2.4558325
Molar Refractivity
67.4894
Polarizability
24.953857
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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