Molecule

ID:84290

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄Cl₂N₄O₃
Molecular Mass
333.17056
Exact Mass
332.04429569
Charge
0
InChI
InChI=1S/C12H14Cl2N4O3/c1-7-6-8(13)15-10(14)9(7)11(19)16-12(20)17-18-2-4-21-5-3-18/h6H,2-5H2,1H3,(H2,16,17,19,20)
InChIKey
IQNOPNQQXOKULN-UHFFFAOYSA-N
Canonic Smiles
O=C(NC(=O)c1c(C)cc(nc1Cl)Cl)NN1CCOCC1
Isomeric Smiles
N(C(=O)c1c(cc(nc1Cl)Cl)C)C(=O)NN1CCOCC1
Calculated Properties
JChem
Acid pKa
9.256002
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.0738597
LogD (pH = 7.4)
1.0680715
Log P
1.0739355
Molar Refractivity
80.1634
Polarizability
29.952246
Polar Surface Area
83.56
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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