Molecule

ID:87841

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂BrNO
Molecular Mass
290.15518
Exact Mass
289.01022601
Charge
0
InChI
InChI=1S/C14H12BrNO/c15-13-9-5-4-8-12(13)14(17)16-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17)
InChIKey
PUIYIJWJYXUFGR-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1Br)NCc1ccccc1
Isomeric Smiles
N(Cc1ccccc1)C(=O)c1c(cccc1)Br
Calculated Properties
JChem
Acid pKa
13.449405
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.540788
LogD (pH = 7.4)
3.5407875
Log P
3.540788
Molar Refractivity
72.2685
Polarizability
27.310167
Polar Surface Area
29.1
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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