Molecule

ID:46120

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₅BrClNO
Molecular Mass
410.7756
Exact Mass
409.08080411
Charge
0
InChI
InChI=1S/C20H24BrNO.ClH/c21-19-14-18(13-16-5-2-1-3-6-16)8-9-20(19)23-12-10-17-7-4-11-22-15-17;/h1-3,5-6,8-9,14,17,22H,4,7,10-13,15H2;1H
InChIKey
HDUGPPQQQRLAEG-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(ccc1OCCC1CCCNC1)Cc1ccccc1.Cl
Isomeric Smiles
c1(c(ccc(c1)Cc1ccccc1)OCCC1CNCCC1)Br.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.9907266
LogD (pH = 7.4)
2.3667767
Log P
5.225049
Molar Refractivity
99.4566
Polarizability
38.713882
Polar Surface Area
21.26
Rotatable Bonds
6
Lipinski's Rule of Five
false
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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