Molecule

ID:40850

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆Cl₃NO₂
Molecular Mass
324.63064
Exact Mass
323.0246618
Charge
0
InChI
InChI=1S/C13H15Cl2NO2.ClH/c14-11-2-1-9(7-12(11)15)8-16-5-3-10(4-6-16)13(17)18;/h1-2,7,10H,3-6,8H2,(H,17,18);1H
InChIKey
WUZRYMQBDWFXNB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCN(CC1)Cc1ccc(c(c1)Cl)Cl.Cl
Isomeric Smiles
c1(ccc(cc1Cl)CN1CCC(CC1)C(=O)O)Cl.Cl
Calculated Properties
JChem
Acid pKa
3.5973847
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.4947086
LogD (pH = 7.4)
0.3144129
Log P
0.49090356
Molar Refractivity
72.5922
Polarizability
28.338333
Polar Surface Area
40.54
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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