Molecule

ID:44949

General Information
Structure
Molecular Formula
C₈H₄BrNO₂
Molecular Mass
226.02686
Exact Mass
224.94254037
Charge
0
InChI
InChI=1S/C8H4BrNO2/c9-5-1-8-7(10-3-5)2-6(4-11)12-8/h1-4H
InChIKey
GKQNDTWNODMNSB-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc2c(o1)cc(cn2)Br
Isomeric Smiles
c1(cnc2c(c1)oc(c2)C=O)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.7017918
LogD (pH = 7.4)
1.7018031
Log P
1.7018032
Molar Refractivity
46.4545
Polarizability
18.578882
Polar Surface Area
43.1
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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