Molecule

ID:16634

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈Cl₂N₄O
Molecular Mass
305.20352
Exact Mass
304.08576658
Charge
0
InChI
InChI=1S/C12H16N4O.2ClH/c13-9-1-2-10-11(7-9)15-12(14-10)8-16-3-5-17-6-4-16;;/h1-2,7H,3-6,8,13H2,(H,14,15);2*1H
InChIKey
CVOFXEXWRPABEY-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc2c(c1)nc([nH]2)CN1CCOCC1.Cl.Cl
Isomeric Smiles
c12c(nc([nH]1)CN1CCOCC1)cc(cc2)N.Cl.Cl
Calculated Properties
JChem
Acid pKa
12.438723
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.76523125
LogD (pH = 7.4)
0.16720234
Log P
0.2266408
Molar Refractivity
66.6131
Polarizability
26.476595
Polar Surface Area
67.17
Rotatable Bonds
2
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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