Molecule

ID:40360

General Information
Structure
MolImage
Molecular Formula
C₉H₆BrNO
Molecular Mass
224.05404
Exact Mass
222.96327582
Charge
0
InChI
InChI=1S/C9H6BrNO/c10-5-9(12)8-3-1-2-7(4-8)6-11/h1-4H,5H2
InChIKey
XWCGNFLHRINYCE-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)c1cccc(c1)C#N
Isomeric Smiles
c1(C(=O)CBr)cc(ccc1)C#N
Calculated Properties
JChem
Acid pKa
15.3112135
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.1098287
LogD (pH = 7.4)
2.1098285
Log P
2.1098287
Molar Refractivity
49.9191
Polarizability
18.641775
Polar Surface Area
40.86
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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