Molecule

ID:46122

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₁BrClNO
Molecular Mass
382.72244
Exact Mass
381.04950398
Charge
0
InChI
InChI=1S/C18H20BrNO.ClH/c19-17-11-15(10-14-4-2-1-3-5-14)6-7-18(17)21-13-16-8-9-20-12-16;/h1-7,11,16,20H,8-10,12-13H2;1H
InChIKey
GGZYZSZAAOEBAB-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(ccc1OCC1CCNC1)Cc1ccccc1.Cl
Isomeric Smiles
c1(c(OCC2CNCC2)ccc(c1)Cc1ccccc1)Br.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.1378951
LogD (pH = 7.4)
1.2965051
Log P
4.377468
Molar Refractivity
90.1558
Polarizability
35.039684
Polar Surface Area
21.26
Rotatable Bonds
5
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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