Molecule
ID:66028
General Information
Molecular Formula
C₉H₅BrN₂
Molecular Mass
221.0534
Exact Mass
219.96361017
Charge
0
InChI
InChI=1S/C9H5BrN2/c10-9-6-3-1-2-4-7(6)12-8(9)5-11/h1-4,12H
InChIKey
FRCQWPZGXKILDT-UHFFFAOYSA-N
Canonic Smiles
N#Cc1[nH]c2c(c1Br)cccc2
Isomeric Smiles
c1(c(c2c([nH]1)cccc2)Br)C#N
Calculated Properties
JChem
Acid pKa
11.356252
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.6168573
LogD (pH = 7.4)
2.6168156
Log P
2.6168578
Molar Refractivity
50.3664
Polarizability
20.081705
Polar Surface Area
39.58
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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