Molecule

ID:37187

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrNO₂
Molecular Mass
228.04274
Exact Mass
226.95819044
Charge
0
InChI
InChI=1S/C8H6BrNO2/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-3,11H,1H3
InChIKey
FHXLXRNDUJYBEQ-UHFFFAOYSA-N
Canonic Smiles
COc1cc(C#N)cc(c1O)Br
Isomeric Smiles
c1(c(cc(cc1Br)C#N)OC)O
Calculated Properties
JChem
Acid pKa
6.9933867
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.1232455
LogD (pH = 7.4)
1.5954365
Log P
2.136858
Molar Refractivity
47.8465
Polarizability
18.225607
Polar Surface Area
53.25
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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