Molecule

ID:131538

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇Br₂NO₂
Molecular Mass
355.06618
Exact Mass
352.96260279
Charge
0
InChI
InChI=1S/C11H16BrNO2.BrH/c1-7(13)4-8-5-11(15-3)9(12)6-10(8)14-2;/h5-7H,4,13H2,1-3H3;1H
InChIKey
KOUBEZAODVTFTG-UHFFFAOYSA-N
Canonic Smiles
COc1cc(Br)c(cc1CC(N)C)OC.Br
Isomeric Smiles
CC(Cc1cc(c(cc1OC)Br)OC)N.Br
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.75737745
LogD (pH = 7.4)
-0.13536483
Log P
2.2576606
Molar Refractivity
64.2544
Polarizability
25.121777
Polar Surface Area
44.48
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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