Molecule

ID:71234

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₀BrNO₄
Molecular Mass
406.2704
Exact Mass
405.05757013
Charge
0
InChI
InChI=1S/C19H19NO4.BrH/c1-20(2)13-7-5-12(6-8-13)17-11-15(21)14-9-10-16(22-3)19(23-4)18(14)24-17;/h5-11H,1-4H3;1H
InChIKey
XQSSTERYBODMAJ-UHFFFAOYSA-N
Canonic Smiles
COc1c(OC)ccc2c1oc(cc2=O)c1ccc(cc1)N(C)C.Br
Isomeric Smiles
CN(C)c1ccc(cc1)c1cc(=O)c2ccc(c(c2o1)OC)OC.Br
Calculated Properties
JChem
Acid pKa
16.152159
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
2.7442667
LogD (pH = 7.4)
2.7598836
Log P
2.7600865
Molar Refractivity
94.3262
Polarizability
35.125404
Polar Surface Area
48.0
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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