Molecule

ID:46181

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₉BrClNO
Molecular Mass
438.82876
Exact Mass
437.11210423
Charge
0
InChI
InChI=1S/C22H28BrNO.ClH/c1-22(2,17-8-4-3-5-9-17)18-11-12-21(20(23)16-18)25-15-13-19-10-6-7-14-24-19;/h3-5,8-9,11-12,16,19,24H,6-7,10,13-15H2,1-2H3;1H
InChIKey
GYOJPMSMSWPQKU-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(ccc1OCCC1CCCCN1)C(c1ccccc1)(C)C.Cl
Isomeric Smiles
c1(C(c2ccccc2)(C)C)cc(c(cc1)OCCC1NCCCC1)Br.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.6433423
LogD (pH = 7.4)
3.236245
Log P
5.868877
Molar Refractivity
118.8013
Polarizability
42.388054
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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