Molecule

ID:43309

General Information
Structure
MolImage
Molecular Formula
C₉H₆BrNO
Molecular Mass
224.05404
Exact Mass
222.96327582
Charge
0
InChI
InChI=1S/C9H6BrNO/c10-9-3-1-7(2-4-9)8(5-11)6-12/h1-4,6,12H/b8-6+
InChIKey
RLNLEKCYESWZSJ-SOFGYWHQSA-N
Canonic Smiles
O/C=C(/c1ccc(cc1)Br)\C#N
Isomeric Smiles
C(=C\O)(\C#N)/c1ccc(cc1)Br
Calculated Properties
JChem
Acid pKa
7.0203967
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.591085
LogD (pH = 7.4)
2.0732484
Log P
2.6039908
Molar Refractivity
50.3233
Polarizability
18.950214
Polar Surface Area
44.02
Rotatable Bonds
1
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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