Molecule

ID:33152

General Information
Structure
Molecular Formula
C₁₂H₁₈Cl₂N₄O₂
Molecular Mass
321.20292
Exact Mass
320.0806812
Charge
0
InChI
InChI=1S/C12H16N4O2.2ClH/c13-4-3-9-8-16(6-7-17-9)12-15-11-10(18-12)2-1-5-14-11;;/h1-2,5,9H,3-4,6-8,13H2;2*1H
InChIKey
LGXWEHXTELIHOA-UHFFFAOYSA-N
Canonic Smiles
NCCC1OCCN(C1)c1nc2c(o1)cccn2.Cl.Cl
Isomeric Smiles
n1c(N2CC(OCC2)CCN)oc2c1nccc2.Cl.Cl
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-2.698479
LogD (pH = 7.4)
-2.2299573
Log P
0.32373396
Molar Refractivity
67.6008
Polarizability
25.957335
Polar Surface Area
77.41
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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