Molecule

ID:20045

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₉Cl₃N₂O₂
Molecular Mass
329.65046
Exact Mass
328.0512109
Charge
0
InChI
InChI=1S/C12H17ClN2O2.2ClH/c13-11-9-10(14)1-2-12(11)17-8-5-15-3-6-16-7-4-15;;/h1-2,9H,3-8,14H2;2*1H
InChIKey
JXVOVEOFVOPBBH-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(c1)Cl)OCCN1CCOCC1.Cl.Cl
Isomeric Smiles
c1cc(N)cc(c1OCCN1CCOCC1)Cl.Cl.Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.8521278
LogD (pH = 7.4)
1.3780552
Log P
1.3908373
Molar Refractivity
69.12
Polarizability
26.586733
Polar Surface Area
47.72
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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