Molecule

ID:20784

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇BrClNO
Molecular Mass
306.62648
Exact Mass
305.01820385
Charge
0
InChI
InChI=1S/C12H16BrNO.ClH/c13-11-1-3-12(4-2-11)15-9-10-5-7-14-8-6-10;/h1-4,10,14H,5-9H2;1H
InChIKey
KGNYILKFGLORQN-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)OCC1CCNCC1.Cl
Isomeric Smiles
N1CCC(COc2ccc(Br)cc2)CC1.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.54273474
LogD (pH = 7.4)
-0.08196397
Log P
2.6886861
Molar Refractivity
65.1184
Polarizability
25.575163
Polar Surface Area
21.26
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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