Molecule

ID:43534

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉BrN₂O₂
Molecular Mass
293.11606
Exact Mass
291.98473954
Charge
0
InChI
InChI=1S/C12H9BrN2O2/c1-17-12(16)11-10(13)8-4-2-3-5-9(8)15(11)7-6-14/h2-5H,7H2,1H3
InChIKey
KYHSJAFLJLCAMD-UHFFFAOYSA-N
Canonic Smiles
N#CCn1c2ccccc2c(c1C(=O)OC)Br
Isomeric Smiles
c1ccc2c(c1)c(c(n2CC#N)C(=O)OC)Br
Calculated Properties
JChem
Acid pKa
11.7112875
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.5238464
LogD (pH = 7.4)
2.5238256
Log P
2.5238469
Molar Refractivity
66.6307
Polarizability
26.273952
Polar Surface Area
55.02
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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