Molecule

ID:46936

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₅BrClNO
Molecular Mass
410.7756
Exact Mass
409.08080411
Charge
0
InChI
InChI=1S/C20H24BrNO.ClH/c1-20(2,15-7-4-3-5-8-15)16-10-11-19(18(21)13-16)23-17-9-6-12-22-14-17;/h3-5,7-8,10-11,13,17,22H,6,9,12,14H2,1-2H3;1H
InChIKey
IXLDBPMEVOEOLU-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(ccc1OC1CCCNC1)C(c1ccccc1)(C)C.Cl
Isomeric Smiles
c1(C(c2ccccc2)(C)C)cc(c(OC2CNCCC2)cc1)Br.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.2015173
LogD (pH = 7.4)
3.3462634
Log P
5.3643484
Molar Refractivity
109.3349
Polarizability
38.710632
Polar Surface Area
21.26
Rotatable Bonds
4
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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