Molecule
ID:84276
General Information
Molecular Formula
C₁₄H₁₀Cl₂N₄O₃
Molecular Mass
353.1602
Exact Mass
352.01299556
Charge
0
InChI
InChI=1S/C14H10Cl2N4O3/c15-11-5-9(6-12(16)19-11)18-14(23)20-17-7-8-3-1-2-4-10(8)13(21)22/h1-7H,(H,21,22)(H2,18,19,20,23)
InChIKey
YENAPSXTOUHRGL-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1cc(Cl)nc(c1)Cl)N/N=C/c1ccccc1C(=O)O
Isomeric Smiles
n1c(cc(cc1Cl)NC(=O)N/N=C/c1c(cccc1)C(=O)O)Cl
Calculated Properties
JChem
Acid pKa
3.467559
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
1.0820261
LogD (pH = 7.4)
-0.27993795
Log P
3.1050134
Molar Refractivity
89.5283
Polarizability
32.126915
Polar Surface Area
103.68
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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