Molecule

ID:51463

General Information
Structure
MolImage
Molecular Formula
C₁₂H₇BrN₂O
Molecular Mass
275.10078
Exact Mass
273.97417485
Charge
0
InChI
InChI=1S/C12H7BrN2O/c13-10-6-9(7-14)12(16)15-11(10)8-4-2-1-3-5-8/h1-6H,(H,15,16)
InChIKey
IQIKVPXRHSWWJF-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(Br)c([nH]c1=O)c1ccccc1
Isomeric Smiles
[nH]1c(c(cc(c1=O)C#N)Br)c1ccccc1
Calculated Properties
JChem
Acid pKa
5.7974544
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.6469197
LogD (pH = 7.4)
0.9322685
Log P
1.7999295
Molar Refractivity
66.3162
Polarizability
24.010952
Polar Surface Area
52.89
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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