Molecule

ID:6950

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃Br₂NO
Molecular Mass
311.01362
Exact Mass
308.93638804
Charge
0
InChI
InChI=1S/C9H12BrNO.BrH/c1-12-9-3-2-8(10)6-7(9)4-5-11;/h2-3,6H,4-5,11H2,1H3;1H
InChIKey
NWMRUSBUYMGDSC-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1CCN)Br.Br
Isomeric Smiles
c1(ccc(c(c1)CCN)OC)Br.Br
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.0051312
LogD (pH = 7.4)
-0.22130144
Log P
1.9987568
Molar Refractivity
53.3724
Polarizability
20.737993
Polar Surface Area
35.25
Rotatable Bonds
3
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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