Molecule
ID:91205
General Information
Molecular Formula
C₇H₄BrClN₂
Molecular Mass
231.47706
Exact Mass
229.92463782
Charge
0
InChI
InChI=1S/C7H4BrClN2/c8-6-2-5(9)1-4(3-10)7(6)11/h1-2H,11H2
InChIKey
BWYLAELWYGJTEX-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(Cl)cc(c1N)Br
Isomeric Smiles
N#Cc1c(c(cc(c1)Cl)Br)N
Calculated Properties
JChem
Acid pKa
17.4092
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.373207
LogD (pH = 7.4)
2.3732133
Log P
2.3732133
Molar Refractivity
48.9076
Polarizability
18.111423
Polar Surface Area
49.81
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
No Data Available
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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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