Molecule

ID:46913

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₁BrClNO
Molecular Mass
382.72244
Exact Mass
381.04950398
Charge
0
InChI
InChI=1S/C18H20BrNO.ClH/c19-17-11-16(15-6-2-1-3-7-15)8-9-18(17)21-13-14-5-4-10-20-12-14;/h1-3,6-9,11,14,20H,4-5,10,12-13H2;1H
InChIKey
VHFPTOCAVOJPSE-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(ccc1OCC1CCCNC1)c1ccccc1.Cl
Isomeric Smiles
c1(cc(c(OCC2CNCCC2)cc1)Br)c1ccccc1.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.155581
LogD (pH = 7.4)
1.8131684
Log P
4.377468
Molar Refractivity
90.1558
Polarizability
36.443424
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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