Molecule

ID:61986

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₂Cl₂N₄O₂
Molecular Mass
325.23468
Exact Mass
324.11198132
Charge
0
InChI
InChI=1S/C12H20N4O2.2ClH/c1-4-16-9(3)11(8(2)15-16)14-12(17)10-7-13-5-6-18-10;;/h10,13H,4-7H2,1-3H3,(H,14,17);2*1H
InChIKey
YELZCTBRWNRXLW-UHFFFAOYSA-N
Canonic Smiles
CCn1nc(c(c1C)NC(=O)C1OCCNC1)C.Cl.Cl
Isomeric Smiles
c1(c(n(nc1C)CC)C)NC(=O)C1OCCNC1.Cl.Cl
Calculated Properties
JChem
Acid pKa
11.019653
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.3653963
LogD (pH = 7.4)
-0.6684707
Log P
-0.17153792
Molar Refractivity
81.2683
Polarizability
26.190926
Polar Surface Area
68.18
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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