Molecule

ID:46938

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₇BrClNO
Molecular Mass
424.80218
Exact Mass
423.09645417
Charge
0
InChI
InChI=1S/C21H26BrNO.ClH/c1-21(2,17-8-4-3-5-9-17)18-10-11-20(19(22)13-18)24-15-16-7-6-12-23-14-16;/h3-5,8-11,13,16,23H,6-7,12,14-15H2,1-2H3;1H
InChIKey
WRYXAJRIDYNGKM-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(ccc1OCC1CCCNC1)C(c1ccccc1)(C)C.Cl
Isomeric Smiles
c1(C(c2ccccc2)(C)C)cc(c(OCC2CNCCC2)cc1)Br.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.1872158
LogD (pH = 7.4)
2.8448033
Log P
5.409103
Molar Refractivity
114.2749
Polarizability
40.549107
Polar Surface Area
21.26
Rotatable Bonds
5
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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