Molecule
ID:45089
General Information
Molecular Formula
C₁₀H₆BrN₃
Molecular Mass
248.07874
Exact Mass
246.97450921
Charge
0
InChI
InChI=1S/C10H6BrN3/c11-8-1-2-9-6(4-8)3-7(5-12)10(13)14-9/h1-4H,(H2,13,14)
InChIKey
OZZJKVKTCKKFHA-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc2cc(Br)ccc2nc1N
Isomeric Smiles
c1(ccc2c(c1)cc(c(n2)N)C#N)Br
Calculated Properties
JChem
Acid pKa
19.62486
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.521226
LogD (pH = 7.4)
2.52128
Log P
2.5212808
Molar Refractivity
58.3376
Polarizability
22.622845
Polar Surface Area
62.7
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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