Molecule

ID:67054

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrNO
Molecular Mass
212.04334
Exact Mass
210.96327582
Charge
0
InChI
InChI=1S/C8H6BrNO/c1-11-8-4-7(9)3-2-6(8)5-10/h2-4H,1H3
InChIKey
QRUOZMVYROKPOO-UHFFFAOYSA-N
Canonic Smiles
COc1cc(Br)ccc1C#N
Isomeric Smiles
C(#N)c1c(cc(cc1)Br)OC
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
17.523212
Polar Surface Area
33.02
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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