Molecule

ID:52824

General Information
Structure
MolImage
Molecular Formula
C₁₀H₅BrN₂
Molecular Mass
233.0641
Exact Mass
231.96361017
Charge
0
InChI
InChI=1S/C10H5BrN2/c11-9-3-4-13-10-5-7(6-12)1-2-8(9)10/h1-5H
InChIKey
KDVXRLZYRFHOAX-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc2c(c1)nccc2Br
Isomeric Smiles
c1c(cc2c(c1)c(ccn2)Br)C#N
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.755732
LogD (pH = 7.4)
2.755749
Log P
2.7557492
Molar Refractivity
53.3237
Polarizability
21.46806
Polar Surface Area
36.68
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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