Molecule

ID:41646

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₆BrNO₃
Molecular Mass
338.19644
Exact Mass
337.03135538
Charge
0
InChI
InChI=1S/C15H16BrNO3/c1-3-20-15(19)14-9(2)17-13(18)8-12(14)10-5-4-6-11(16)7-10/h4-7,12H,3,8H2,1-2H3,(H,17,18)
InChIKey
KENARTBWUZYRGV-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C1=C(C)NC(=O)CC1c1cccc(c1)Br
Isomeric Smiles
C1(=C(NC(=O)CC1c1cc(Br)ccc1)C)C(=O)OCC
Calculated Properties
JChem
Acid pKa
12.863949
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.3099427
LogD (pH = 7.4)
2.3099413
Log P
2.3099427
Molar Refractivity
80.5544
Polarizability
30.722567
Polar Surface Area
55.4
Rotatable Bonds
4
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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