Molecule

ID:24935

General Information
Structure
Molecular Formula
C₁₇H₁₉Br₂NO₄
Molecular Mass
461.14506
Exact Mass
458.96808209
Charge
0
InChI
InChI=1S/C17H19Br2NO4/c1-21-13-5-9(11(18)7-15(13)23-3)17(20)10-6-14(22-2)16(24-4)8-12(10)19/h5-8,17H,20H2,1-4H3
InChIKey
XYLNJKPEENVWCE-UHFFFAOYSA-N
Canonic Smiles
COc1cc(c(cc1OC)Br)C(c1cc(OC)c(cc1Br)OC)N
Isomeric Smiles
c1(C(c2c(cc(c(c2)OC)OC)Br)N)c(cc(c(c1)OC)OC)Br
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.0804694
LogD (pH = 7.4)
2.6725087
Log P
3.7900746
Molar Refractivity
99.9126
Polarizability
39.060936
Polar Surface Area
62.94
Rotatable Bonds
6
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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