Molecule

ID:130673

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₃Cl₅N₂O
Molecular Mass
472.66372
Exact Mass
470.02530177
Charge
0
InChI
InChI=1S/C13H22N2.C6HCl5O/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13;7-1-2(8)4(10)6(12)5(11)3(1)9/h12-13H,1-10H2;12H
InChIKey
RPHVCMWXLCBLKF-UHFFFAOYSA-N
Canonic Smiles
C1CCC(CC1)N=C=NC1CCCCC1.Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl
Isomeric Smiles
C1CCC(CC1)N=C=NC1CCCCC1.c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.7913857
LogD (pH = 7.4)
3.792248
Log P
3.7922592
Molar Refractivity
62.3204
Polarizability
24.36774
Polar Surface Area
24.72
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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