Molecule

ID:24211

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₁Cl₂N₃O₂
Molecular Mass
322.23074
Exact Mass
321.10108229
Charge
0
InChI
InChI=1S/C13H19N3O2.2ClH/c1-11(13(17)18)10-15-6-8-16(9-7-15)12-4-2-3-5-14-12;;/h2-5,11H,6-10H2,1H3,(H,17,18);2*1H
InChIKey
JTIJSBZGLZAJKR-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)O)CN1CCN(CC1)c1ccccn1.Cl.Cl
Isomeric Smiles
N1(c2ccccn2)CCN(CC1)CC(C(=O)O)C.Cl.Cl
Calculated Properties
JChem
Acid pKa
3.2886763
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.3174727
LogD (pH = 7.4)
-1.1925865
Log P
-1.1735445
Molar Refractivity
70.0518
Polarizability
26.6187
Polar Surface Area
56.67
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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