Molecule

ID:46924

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₁BrClNO
Molecular Mass
334.67964
Exact Mass
333.04950398
Charge
0
InChI
InChI=1S/C14H20BrNO.ClH/c1-2-11-3-4-14(13(15)9-11)17-10-12-5-7-16-8-6-12;/h3-4,9,12,16H,2,5-8,10H2,1H3;1H
InChIKey
PFPMUSXFMGUKRD-UHFFFAOYSA-N
Canonic Smiles
CCc1ccc(c(c1)Br)OCC1CCNCC1.Cl
Isomeric Smiles
c1(c(OCC2CCNCC2)ccc(c1)CC)Br.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.41525528
LogD (pH = 7.4)
0.8760261
Log P
3.646676
Molar Refractivity
74.7606
Polarizability
29.16573
Polar Surface Area
21.26
Rotatable Bonds
4
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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