Molecule

ID:32288

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₄BrNO₂
Molecular Mass
320.18116
Exact Mass
319.02079069
Charge
0
InChI
InChI=1S/C15H14BrNO2/c16-10-15(18)17-13-7-4-8-14(9-13)19-11-12-5-2-1-3-6-12/h1-9H,10-11H2,(H,17,18)
InChIKey
NLPHPYDKLFUNPZ-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)Nc1cccc(c1)OCc1ccccc1
Isomeric Smiles
C(=O)(Nc1cc(OCc2ccccc2)ccc1)CBr
Calculated Properties
JChem
Acid pKa
13.292901
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.500597
LogD (pH = 7.4)
3.5005965
Log P
3.500597
Molar Refractivity
79.7335
Polarizability
29.96087
Polar Surface Area
38.33
Rotatable Bonds
5
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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