Molecule

ID:55759

General Information
Structure
MolImage
Molecular Formula
C₆H₁₂Cl₂N₄O
Molecular Mass
227.09168
Exact Mass
226.03881638
Charge
0
InChI
InChI=1S/C6H10N4O.2ClH/c1-5(6(11)9-7)10-3-2-8-4-10;;/h2-5H,7H2,1H3,(H,9,11);2*1H
InChIKey
ZVEOEGMRODDMRZ-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)C(n1cncc1)C.Cl.Cl
Isomeric Smiles
n1(cncc1)C(C)C(=O)NN.Cl.Cl
Calculated Properties
JChem
Acid pKa
12.250859
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.5016122
LogD (pH = 7.4)
-1.0344756
Log P
-0.9782189
Molar Refractivity
40.7943
Polarizability
15.338172
Polar Surface Area
72.94
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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