Molecule

ID:42914

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈Cl₂N₆O
Molecular Mass
345.22762
Exact Mass
344.09191459
Charge
0
InChI
InChI=1S/C13H16N6O.2ClH/c1-2-9(1)12-17-11(18-20-12)10-3-4-15-13(16-10)19-7-5-14-6-8-19;;/h3-4,9,14H,1-2,5-8H2;2*1H
InChIKey
CRAPLOFTRBVTAN-UHFFFAOYSA-N
Canonic Smiles
N1CCN(CC1)c1nccc(n1)c1noc(n1)C1CC1.Cl.Cl
Isomeric Smiles
n1c(noc1C1CC1)c1nc(N2CCNCC2)ncc1.Cl.Cl
Calculated Properties
JChem
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-1.2257273
LogD (pH = 7.4)
0.44101954
Log P
1.734511
Molar Refractivity
85.3474
Polarizability
27.98805
Polar Surface Area
79.97
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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