Molecule

ID:46779

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₁BrClNO
Molecular Mass
334.67964
Exact Mass
333.04950398
Charge
0
InChI
InChI=1S/C14H20BrNO.ClH/c15-14-3-1-13(2-4-14)11-17-10-7-12-5-8-16-9-6-12;/h1-4,12,16H,5-11H2;1H
InChIKey
KIPFSFJITXDFCI-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)COCCC1CCNCC1.Cl
Isomeric Smiles
N1CCC(CCOCc2ccc(Br)cc2)CC1.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.1428367
LogD (pH = 7.4)
0.31355315
Log P
3.088749
Molar Refractivity
74.9003
Polarizability
29.243452
Polar Surface Area
21.26
Rotatable Bonds
5
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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