Molecule

ID:46939

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₇BrClNO
Molecular Mass
424.80218
Exact Mass
423.09645417
Charge
0
InChI
InChI=1S/C21H26BrNO.ClH/c1-21(2,17-6-4-3-5-7-17)18-8-9-20(19(22)14-18)24-15-16-10-12-23-13-11-16;/h3-9,14,16,23H,10-13,15H2,1-2H3;1H
InChIKey
IFSKKMNLTPFSHX-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(ccc1OCC1CCNCC1)C(c1ccccc1)(C)C.Cl
Isomeric Smiles
c1(C(c2ccccc2)(C)C)cc(c(OCC2CCNCC2)cc1)Br.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.1361256
LogD (pH = 7.4)
2.5968962
Log P
5.3675466
Molar Refractivity
114.3737
Polarizability
40.54911
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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