Molecule

ID:42911

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈Cl₂N₆O
Molecular Mass
333.21692
Exact Mass
332.09191459
Charge
0
InChI
InChI=1S/C12H16N6O.2ClH/c1-2-10-16-11(17-19-10)9-3-4-14-12(15-9)18-7-5-13-6-8-18;;/h3-4,13H,2,5-8H2,1H3;2*1H
InChIKey
UVNZWCPOIUWPNZ-UHFFFAOYSA-N
Canonic Smiles
CCc1onc(n1)c1ccnc(n1)N1CCNCC1.Cl.Cl
Isomeric Smiles
c1(nc(on1)CC)c1nc(N2CCNCC2)ncc1.Cl.Cl
Calculated Properties
JChem
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-1.2919565
LogD (pH = 7.4)
0.37478915
Log P
1.6682837
Molar Refractivity
82.5751
Polarizability
26.872568
Polar Surface Area
79.97
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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