Molecule

ID:58413

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈BrNO
Molecular Mass
262.10202
Exact Mass
260.97892588
Charge
0
InChI
InChI=1S/C12H8BrNO/c13-11-5-3-9(4-6-11)12(15)10-2-1-7-14-8-10/h1-8H
InChIKey
IDGVUIHZWDVXOQ-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)C(=O)c1cccnc1
Isomeric Smiles
c1(ccc(cc1)Br)C(=O)c1cnccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.9771047
LogD (pH = 7.4)
2.9835956
Log P
2.983679
Molar Refractivity
62.0994
Polarizability
23.813597
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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