Molecule

ID:17772

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₀Cl₂N₂O₃
Molecular Mass
323.2155
Exact Mass
322.08509787
Charge
0
InChI
InChI=1S/C13H18N2O3.2ClH/c1-18-12-4-2-11(3-5-12)15-8-6-14(7-9-15)10-13(16)17;;/h2-5H,6-10H2,1H3,(H,16,17);2*1H
InChIKey
BUEZSFJOOSZPEN-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)N1CCN(CC1)CC(=O)O.Cl.Cl
Isomeric Smiles
c1c(ccc(c1)N1CCN(CC1)CC(=O)O)OC.Cl.Cl
Calculated Properties
JChem
Acid pKa
1.650971
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.4721186
LogD (pH = 7.4)
-1.4929047
Log P
-1.4720427
Molar Refractivity
69.0845
Polarizability
26.356823
Polar Surface Area
53.01
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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