Molecule
ID:43978
General Information
Molecular Formula
C₆H₃BrN₂O
Molecular Mass
199.00482
Exact Mass
197.94287473
Charge
0
InChI
InChI=1S/C6H3BrN2O/c7-5-1-4(2-8)3-9-6(5)10/h1,3H,(H,9,10)
InChIKey
NCIBXYJEJGGUFF-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cnc(c(c1)Br)O
Isomeric Smiles
c1(cnc(c(c1)Br)O)C#N
Calculated Properties
JChem
Acid pKa
8.300311
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6706368
LogD (pH = 7.4)
1.6206208
Log P
1.6713144
Molar Refractivity
39.5399
Polarizability
14.881266
Polar Surface Area
56.91
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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