Molecule

ID:46937

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₅BrClNO
Molecular Mass
410.7756
Exact Mass
409.08080411
Charge
0
InChI
InChI=1S/C20H24BrNO.ClH/c1-20(2,15-6-4-3-5-7-15)16-8-9-19(18(21)14-16)23-17-10-12-22-13-11-17;/h3-9,14,17,22H,10-13H2,1-2H3;1H
InChIKey
KYVBUCLRLYOMDC-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(ccc1OC1CCNCC1)C(c1ccccc1)(C)C.Cl
Isomeric Smiles
c1(C(c2ccccc2)(C)C)cc(c(OC2CCNCC2)cc1)Br.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.6995469
LogD (pH = 7.4)
2.543866
Log P
4.9069457
Molar Refractivity
109.5557
Polarizability
38.710686
Polar Surface Area
21.26
Rotatable Bonds
4
Lipinski's Rule of Five
true
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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