Molecule
ID:68370
General Information
Molecular Formula
C₉H₆BrNO
Molecular Mass
224.05404
Exact Mass
222.96327582
Charge
0
InChI
InChI=1S/C9H6BrNO/c10-7-3-1-2-6-4-5-11-9(12)8(6)7/h1-5H,(H,11,12)
InChIKey
NQMZAFRCYDJSEU-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc2c1c(=O)[nH]cc2
Isomeric Smiles
c1(=O)[nH]ccc2cccc(c12)Br
Calculated Properties
JChem
Acid pKa
12.57675
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.0929823
LogD (pH = 7.4)
2.09298
Log P
2.0929823
Molar Refractivity
51.0586
Polarizability
18.778585
Polar Surface Area
29.1
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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