Molecule

ID:122665

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₁Cl₃N₂O₂
Molecular Mass
355.68774
Exact Mass
354.06686096
Charge
0
InChI
InChI=1S/C14H19ClN2O2.2ClH/c15-13-3-1-12(2-4-13)11-17-9-7-16(8-10-17)6-5-14(18)19;;/h1-4H,5-11H2,(H,18,19);2*1H
InChIKey
GFZQZOKLDCZVMS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCN1CCN(CC1)Cc1ccc(cc1)Cl.Cl.Cl
Isomeric Smiles
N1(Cc2ccc(Cl)cc2)CCN(CCC(=O)O)CC1.Cl.Cl
Calculated Properties
JChem
Acid pKa
3.5701606
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.6462808
LogD (pH = 7.4)
-0.66615677
Log P
-0.6440628
Molar Refractivity
76.2396
Polarizability
29.764006
Polar Surface Area
43.78
Rotatable Bonds
5
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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