Molecule

ID:84592

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₉Br₂NO₂
Molecular Mass
465.17836
Exact Mass
462.97825285
Charge
0
InChI
InChI=1S/C20H19Br2NO2/c21-16-6-7-17(15(8-16)12-24)25-18-9-14-11-23(20(18)19(14)22)10-13-4-2-1-3-5-13/h1-8,12,14,18-20H,9-11H2
InChIKey
BLLFLEXWBCJYNS-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(Br)ccc1OC1CC2C(C1N(C2)Cc1ccccc1)Br
Isomeric Smiles
N1(C2C(Oc3ccc(cc3C=O)Br)CC(C1)C2Br)Cc1ccccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.5017965
LogD (pH = 7.4)
4.831529
Log P
4.963459
Molar Refractivity
106.2783
Polarizability
40.922497
Polar Surface Area
29.54
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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