Molecule

ID:46470

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃Cl₄NO
Molecular Mass
317.03902
Exact Mass
314.97512476
Charge
0
InChI
InChI=1S/C11H12Cl3NO.ClH/c12-8-3-10(14)11(4-9(8)13)16-6-7-1-2-15-5-7;/h3-4,7,15H,1-2,5-6H2;1H
InChIKey
VWWJYHMYMCNYSG-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(Cl)c(cc1OCC1CNCC1)Cl.Cl
Isomeric Smiles
c1c(c(cc(c1Cl)Cl)Cl)OCC1CNCC1.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.08948248
LogD (pH = 7.4)
0.2480925
Log P
3.3290555
Molar Refractivity
67.2102
Polarizability
26.731419
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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