Molecule

ID:75631

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀BrNO₂
Molecular Mass
280.1173
Exact Mass
278.98949057
Charge
0
InChI
InChI=1S/C12H10BrNO2/c13-10-5-3-9(4-6-10)12(15)14-8-11-2-1-7-16-11/h1-7H,8H2,(H,14,15)
InChIKey
BFFZHBHYXIHNKW-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)C(=O)NCc1ccco1
Isomeric Smiles
o1c(ccc1)CNC(=O)c1ccc(cc1)Br
Calculated Properties
JChem
Acid pKa
13.609199
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.6010344
LogD (pH = 7.4)
2.6010344
Log P
2.6010346
Molar Refractivity
64.6594
Polarizability
24.301134
Polar Surface Area
42.24
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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