Molecule
ID:52808
General Information
Molecular Formula
C₁₀H₅BrN₂
Molecular Mass
233.0641
Exact Mass
231.96361017
Charge
0
InChI
InChI=1S/C10H5BrN2/c11-9-6-13-10-4-2-1-3-7(10)8(9)5-12/h1-4,6H
InChIKey
KPIBKSRNPFDUOD-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(Br)cnc2c1cccc2
Isomeric Smiles
c1ccc2c(c1)c(c(cn2)Br)C#N
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.7557492
LogD (pH = 7.4)
2.7557492
Log P
2.7557492
Molar Refractivity
53.3237
Polarizability
21.476562
Polar Surface Area
36.68
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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