Molecule

ID:65150

General Information
Structure
MolImage
Molecular Formula
C₉H₆BrNO
Molecular Mass
224.05404
Exact Mass
222.96327582
Charge
0
InChI
InChI=1S/C9H6BrNO/c10-8-5-11-9(12)7-4-2-1-3-6(7)8/h1-5H,(H,11,12)
InChIKey
ZOPUFLIYIMVOGZ-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]cc(c2c1cccc2)Br
Isomeric Smiles
c1ccc2c(c1)c(=O)[nH]cc2Br
Calculated Properties
JChem
Acid pKa
11.895091
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.6430006
LogD (pH = 7.4)
1.6429884
Log P
1.6430007
Molar Refractivity
50.97
Polarizability
18.700562
Polar Surface Area
29.1
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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