Molecule
ID:60402
General Information
Molecular Formula
C₉H₇BrN₂
Molecular Mass
223.06928
Exact Mass
221.97926023
Charge
0
InChI
InChI=1S/C9H7BrN2/c10-8-6-11-9(12-8)7-4-2-1-3-5-7/h1-6H,(H,11,12)
InChIKey
IXVCTTCVYGDFSO-UHFFFAOYSA-N
Canonic Smiles
Brc1c[nH]c(n1)c1ccccc1
Isomeric Smiles
n1c([nH]cc1Br)c1ccccc1
Calculated Properties
JChem
Acid pKa
11.241653
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.8306148
LogD (pH = 7.4)
2.85346
Log P
2.8538208
Molar Refractivity
62.5794
Polarizability
20.188656
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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