Molecule

ID:42401

General Information
Structure
MolImage
Molecular Formula
C₈H₄BrNO₂
Molecular Mass
226.02686
Exact Mass
224.94254037
Charge
0
InChI
InChI=1S/C8H4BrNO2/c9-6-2-8-7(11-4-12-8)1-5(6)3-10/h1-2H,4H2
InChIKey
YJAZLOORQHTWFN-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc2OCOc2cc1Br
Isomeric Smiles
c1c(c(cc2c1OCO2)C#N)Br
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.221328
LogD (pH = 7.4)
2.221328
Log P
2.221328
Molar Refractivity
45.1693
Polarizability
17.597029
Polar Surface Area
42.25
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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