Molecule

ID:46137

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₀Br₂ClNO
Molecular Mass
449.6078
Exact Mass
446.96001595
Charge
0
InChI
InChI=1S/C17H19Br2NO.ClH/c18-13-5-6-15-12(11-13)4-7-16(17(15)19)21-10-8-14-3-1-2-9-20-14;/h4-7,11,14,20H,1-3,8-10H2;1H
InChIKey
OSGWYIJVVQPIPB-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)ccc(c2Br)OCCC1CCCCN1.Cl
Isomeric Smiles
c12c(c(ccc1cc(cc2)Br)OCCC1NCCCC1)Br.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7227113
LogD (pH = 7.4)
2.3156142
Log P
4.948246
Molar Refractivity
93.619
Polarizability
37.645298
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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