Molecule

ID:71469

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₁Cl₂N₃O₂
Molecular Mass
322.23074
Exact Mass
321.10108229
Charge
0
InChI
InChI=1S/C13H19N3O2.2ClH/c1-18-12-4-2-11(3-5-12)15-13(17)10-16-8-6-14-7-9-16;;/h2-5,14H,6-10H2,1H3,(H,15,17);2*1H
InChIKey
OKNBNFVAQWYLKA-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)NC(=O)CN1CCNCC1.Cl.Cl
Isomeric Smiles
C(=O)(Nc1ccc(cc1)OC)CN1CCNCC1.Cl.Cl
Calculated Properties
JChem
Acid pKa
13.988267
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.6115985
LogD (pH = 7.4)
-1.1106465
Log P
0.40885505
Molar Refractivity
71.5686
Polarizability
27.414371
Polar Surface Area
53.6
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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