Molecule

ID:47178

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅Cl₄NO
Molecular Mass
331.0656
Exact Mass
328.99077483
Charge
0
InChI
InChI=1S/C12H14Cl3NO.ClH/c13-9-4-11(15)12(5-10(9)14)17-7-8-2-1-3-16-6-8;/h4-5,8,16H,1-3,6-7H2;1H
InChIKey
GJEBTEUHFWAIKB-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(Cl)c(cc1OCC1CCCNC1)Cl.Cl
Isomeric Smiles
c1c(c(cc(c1Cl)Cl)Cl)OCC1CNCCC1.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.55173707
LogD (pH = 7.4)
1.2093246
Log P
3.7736242
Molar Refractivity
71.8112
Polarizability
28.55978
Polar Surface Area
21.26
Rotatable Bonds
3
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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