Molecule

ID:42977

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈BrNO₄
Molecular Mass
368.22242
Exact Mass
367.04192006
Charge
0
InChI
InChI=1S/C16H18BrNO4/c1-5-21-14(19)13-12(17)10-8-6-7-9-11(10)18(13)15(20)22-16(2,3)4/h6-9H,5H2,1-4H3
InChIKey
NBLDBHBAGSIPOU-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(Br)c2c(n1C(=O)OC(C)(C)C)cccc2
Isomeric Smiles
c1(n(C(=O)OC(C)(C)C)c2c(c1Br)cccc2)C(=O)OCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.114106
LogD (pH = 7.4)
4.114106
Log P
4.114106
Molar Refractivity
86.1182
Polarizability
34.539745
Polar Surface Area
57.53
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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