Molecule

ID:78098

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₀BrNO₃
Molecular Mass
402.2817
Exact Mass
401.06265551
Charge
0
InChI
InChI=1S/C20H20BrNO3/c1-20(2,3)25-19(23)22-12-17(21)16-11-15(9-10-18(16)22)24-13-14-7-5-4-6-8-14/h4-12H,13H2,1-3H3
InChIKey
NHBAORGFRKXFIJ-UHFFFAOYSA-N
Canonic Smiles
Brc1cn(c2c1cc(OCc1ccccc1)cc2)C(=O)OC(C)(C)C
Isomeric Smiles
n1(c2ccc(cc2c(c1)Br)OCc1ccccc1)C(=O)OC(C)(C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
5.4006224
LogD (pH = 7.4)
5.4006224
Log P
5.4006224
Molar Refractivity
100.5426
Polarizability
40.27513
Polar Surface Area
40.46
Rotatable Bonds
5
Lipinski's Rule of Five
false
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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