Molecule

ID:35620

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₄BrNO₂
Molecular Mass
320.18116
Exact Mass
319.02079069
Charge
0
InChI
InChI=1S/C15H14BrNO2/c16-13-5-1-12(2-6-13)10-17-14-7-3-11(4-8-14)9-15(18)19/h1-8,17H,9-10H2,(H,18,19)
InChIKey
LXHMJJURDUVLPT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1ccc(cc1)NCc1ccc(cc1)Br
Isomeric Smiles
C(=O)(Cc1ccc(NCc2ccc(Br)cc2)cc1)O
Calculated Properties
JChem
Acid pKa
3.3232803
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.3632803
LogD (pH = 7.4)
0.67744964
Log P
2.9215038
Molar Refractivity
79.7948
Polarizability
29.83954
Polar Surface Area
49.33
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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