Molecule

ID:46136

General Information
Structure
Molecular Formula
C₁₇H₂₀Br₂ClNO
Molecular Mass
449.6078
Exact Mass
446.96001595
Charge
0
InChI
InChI=1S/C17H19Br2NO.ClH/c18-14-4-5-15-13(10-14)3-6-16(17(15)19)21-9-7-12-2-1-8-20-11-12;/h3-6,10,12,20H,1-2,7-9,11H2;1H
InChIKey
COEUWUWVHAFMMO-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)ccc(c2Br)OCCC1CCCNC1.Cl
Isomeric Smiles
c12c(c(ccc1cc(cc2)Br)OCCC1CNCCC1)Br.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.657162
LogD (pH = 7.4)
2.0332122
Log P
4.8914843
Molar Refractivity
93.7924
Polarizability
37.6453
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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