Molecule

ID:50652

General Information
Structure
MolImage
Molecular Formula
C₈H₃BrN₂O
Molecular Mass
223.02622
Exact Mass
221.94287473
Charge
0
InChI
InChI=1S/C8H3BrN2O/c9-5-1-8-7(11-4-5)2-6(3-10)12-8/h1-2,4H
InChIKey
DCCFLNQLIYYNHQ-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc2c(o1)cc(cn2)Br
Isomeric Smiles
c1(cnc2c(c1)oc(c2)C#N)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.8453964
LogD (pH = 7.4)
1.845397
Log P
1.845397
Molar Refractivity
45.5921
Polarizability
18.48594
Polar Surface Area
49.82
Rotatable Bonds
0
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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