Molecule

ID:32484

General Information
Structure
MolImage
Molecular Formula
C₉H₈BrNO₂
Molecular Mass
242.06932
Exact Mass
240.9738405
Charge
0
InChI
InChI=1S/C9H8BrNO2/c1-13-9-5-7(10)6-11-8(9)3-2-4-12/h5-6,12H,4H2,1H3
InChIKey
KWDTVLGWUDQYDC-UHFFFAOYSA-N
Canonic Smiles
OCC#Cc1ncc(cc1OC)Br
Isomeric Smiles
c1(cnc(c(c1)OC)C#CCO)Br
Calculated Properties
JChem
Acid pKa
13.91864
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4589298
LogD (pH = 7.4)
1.4589983
Log P
1.4589993
Molar Refractivity
50.0629
Polarizability
19.907307
Polar Surface Area
42.35
Rotatable Bonds
3
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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