Molecule
ID:87324
General Information
Molecular Formula
C₁₂H₇Br₂N
Molecular Mass
324.99868
Exact Mass
322.89452323
Charge
0
InChI
InChI=1S/C12H7Br2N/c13-7-1-3-9-10-4-2-8(14)6-12(10)15-11(9)5-7/h1-6,15H
InChIKey
QPTWWBLGJZWRAV-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)[nH]c1c2ccc(c1)Br
Isomeric Smiles
[nH]1c2c(ccc(c2)Br)c2c1cc(cc2)Br
Calculated Properties
JChem
Acid pKa
14.427798
H Acceptors
0
H Donor
1
LogD (pH = 5.5)
4.628391
LogD (pH = 7.4)
4.628391
Log P
4.628391
Molar Refractivity
68.7178
Polarizability
28.433405
Polar Surface Area
15.79
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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