Molecule

ID:87345

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrNO
Molecular Mass
212.04334
Exact Mass
210.96327582
Charge
0
InChI
InChI=1S/C8H6BrNO/c9-7-1-3-8(4-2-7)11-6-5-10/h1-4H,6H2
InChIKey
PMDDXFGYBKIPKR-UHFFFAOYSA-N
Canonic Smiles
N#CCOc1ccc(cc1)Br
Isomeric Smiles
Brc1ccc(cc1)OCC#N
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.1202593
LogD (pH = 7.4)
2.1202593
Log P
2.1202593
Molar Refractivity
45.2079
Polarizability
17.388794
Polar Surface Area
33.02
Rotatable Bonds
2
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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