Molecule

ID:26179

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₂BrNO
Molecular Mass
314.17658
Exact Mass
313.01022601
Charge
0
InChI
InChI=1S/C16H12BrNO/c17-14-7-5-12(6-8-14)9-18-10-13(11-19)15-3-1-2-4-16(15)18/h1-8,10-11H,9H2
InChIKey
BQCRUIDKXQZWMN-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cn(c2c1cccc2)Cc1ccc(cc1)Br
Isomeric Smiles
n1(cc(c2c1cccc2)C=O)Cc1ccc(Br)cc1
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.501412
LogD (pH = 7.4)
4.501412
Log P
4.501412
Molar Refractivity
80.8606
Polarizability
31.439875
Polar Surface Area
22.0
Rotatable Bonds
3
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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