Molecule

ID:8913

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈BrNO
Molecular Mass
262.10202
Exact Mass
260.97892588
Charge
0
InChI
InChI=1S/C12H8BrNO/c13-11-3-1-2-9(6-11)12-4-5-14-7-10(12)8-15/h1-8H
InChIKey
XRKWGCMKURRWTH-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cnccc1c1cccc(c1)Br
Isomeric Smiles
c1(c2ccncc2C=O)cc(ccc1)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.866655
LogD (pH = 7.4)
2.8838294
Log P
2.8840537
Molar Refractivity
63.2441
Polarizability
24.951408
Polar Surface Area
29.96
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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