Molecule

ID:47171

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄BrCl₂NO
Molecular Mass
327.04496
Exact Mass
324.96358143
Charge
0
InChI
InChI=1S/C11H13BrClNO.ClH/c12-8-3-4-11(10(13)6-8)15-9-2-1-5-14-7-9;/h3-4,6,9,14H,1-2,5,7H2;1H
InChIKey
FYHCQXIEBIMQHN-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)Cl)OC1CCCNC1.Cl
Isomeric Smiles
c1(c(cc(cc1)Br)Cl)OC1CNCCC1.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.12918974
LogD (pH = 7.4)
1.2851741
Log P
3.289533
Molar Refractivity
64.8844
Polarizability
25.71609
Polar Surface Area
21.26
Rotatable Bonds
2
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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