Molecule

ID:53022

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrNO
Molecular Mass
212.04334
Exact Mass
210.96327582
Charge
0
InChI
InChI=1S/C8H6BrNO/c1-11-8-6(5-10)3-2-4-7(8)9/h2-4H,1H3
InChIKey
ONHVKHDUTPBVBT-UHFFFAOYSA-N
Canonic Smiles
COc1c(C#N)cccc1Br
Isomeric Smiles
c1ccc(c(c1C#N)OC)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.4404233
LogD (pH = 7.4)
2.4404233
Log P
2.4404233
Molar Refractivity
45.8656
Polarizability
17.530281
Polar Surface Area
33.02
Rotatable Bonds
1
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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