Molecule
ID:56092
General Information
Molecular Formula
C₉H₇BrN₂
Molecular Mass
223.06928
Exact Mass
221.97926023
Charge
0
InChI
InChI=1S/C9H7BrN2/c10-8-4-2-1-3-7(8)9-5-11-6-12-9/h1-6H,(H,11,12)
InChIKey
FELOTSCACKQLHT-UHFFFAOYSA-N
Canonic Smiles
Brc1ccccc1c1c[nH]cn1
Isomeric Smiles
c1(nc[nH]c1)c1c(Br)cccc1
Calculated Properties
JChem
Acid pKa
13.411327
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.2052336
LogD (pH = 7.4)
2.6446762
Log P
2.656604
Molar Refractivity
51.3998
Polarizability
20.781487
Polar Surface Area
28.68
Rotatable Bonds
1
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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