Molecule

ID:62937

General Information
Structure
MolImage
Molecular Formula
C₇H₁₄Cl₂N₄O
Molecular Mass
241.11826
Exact Mass
240.05446645
Charge
0
InChI
InChI=1S/C7H12N4O.2ClH/c1-6(12)10-7-2-4-9-11(7)5-3-8;;/h2,4H,3,5,8H2,1H3,(H,10,12);2*1H
InChIKey
JSGLFUDRBLHZQF-UHFFFAOYSA-N
Canonic Smiles
NCCn1nccc1NC(=O)C.Cl.Cl
Isomeric Smiles
c1(n(ncc1)CCN)NC(=O)C.Cl.Cl
Calculated Properties
JChem
Acid pKa
13.632302
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-4.0382824
LogD (pH = 7.4)
-2.9742036
Log P
-1.0688765
Molar Refractivity
57.0275
Polarizability
17.173084
Polar Surface Area
72.94
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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