Molecule

ID:68082

General Information
Structure
MolImage
Molecular Formula
C₉H₅BrN₂
Molecular Mass
221.0534
Exact Mass
219.96361017
Charge
0
InChI
InChI=1S/C9H5BrN2/c10-7-1-2-9-8(3-7)6(4-11)5-12-9/h1-3,5,12H
InChIKey
ZPUQCVKBNRGSAP-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c[nH]c2c1cc(Br)cc2
Isomeric Smiles
[nH]1cc(c2cc(ccc12)Br)C#N
Calculated Properties
JChem
Acid pKa
13.876065
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.6968567
LogD (pH = 7.4)
2.6968565
Log P
2.6968567
Molar Refractivity
50.4889
Polarizability
20.069473
Polar Surface Area
39.58
Rotatable Bonds
0
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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