Molecule

ID:62908

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₂Cl₂N₄O₂
Molecular Mass
325.23468
Exact Mass
324.11198132
Charge
0
InChI
InChI=1S/C12H20N4O2.2ClH/c1-18-9-12(17)15-11-6-14-16(8-11)7-10-2-4-13-5-3-10;;/h6,8,10,13H,2-5,7,9H2,1H3,(H,15,17);2*1H
InChIKey
QLHXRKSQVJKBQC-UHFFFAOYSA-N
Canonic Smiles
COCC(=O)Nc1cnn(c1)CC1CCNCC1.Cl.Cl
Isomeric Smiles
n1(ncc(c1)NC(=O)COC)CC1CCNCC1.Cl.Cl
Calculated Properties
JChem
Acid pKa
11.196708
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-3.6623769
LogD (pH = 7.4)
-3.2013497
Log P
-0.74149644
Molar Refractivity
81.2522
Polarizability
26.344488
Polar Surface Area
68.18
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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