Molecule

ID:63018

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₁Cl₂N₃O
Molecular Mass
306.23134
Exact Mass
305.10616767
Charge
0
InChI
InChI=1S/C13H19N3O.2ClH/c1-10(17)15-8-11-2-3-13(16-9-11)12-4-6-14-7-5-12;;/h2-3,9,12,14H,4-8H2,1H3,(H,15,17);2*1H
InChIKey
ZXHDKOIQQBMQKY-UHFFFAOYSA-N
Canonic Smiles
CC(=O)NCc1ccc(nc1)C1CCNCC1.Cl.Cl
Isomeric Smiles
n1c(ccc(c1)CNC(=O)C)C1CCNCC1.Cl.Cl
Calculated Properties
JChem
Acid pKa
15.572853
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-3.28452
LogD (pH = 7.4)
-2.5545607
Log P
-0.06486352
Molar Refractivity
66.8414
Polarizability
26.084473
Polar Surface Area
54.02
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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