Molecule
ID:79158
General Information
Molecular Formula
C₂₀H₁₅Cl₂N₃O₄
Molecular Mass
432.2568
Exact Mass
431.04396134
Charge
0
InChI
InChI=1S/C20H15Cl2N3O4/c1-2-28-20(27)16-9-13(25-19(26)15-4-3-7-24-18(15)22)5-6-17(16)29-14-8-12(21)10-23-11-14/h3-11H,2H2,1H3,(H,25,26)
InChIKey
SPJMKFAZUCUZKR-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cc(ccc1Oc1cncc(c1)Cl)NC(=O)c1cccnc1Cl
Isomeric Smiles
N(c1ccc(c(c1)C(=O)OCC)Oc1cc(cnc1)Cl)C(=O)c1c(nccc1)Cl
Calculated Properties
JChem
Acid pKa
9.394518
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.9178925
LogD (pH = 7.4)
3.914459
Log P
3.9186244
Molar Refractivity
110.9633
Polarizability
41.659805
Polar Surface Area
90.41
Rotatable Bonds
7
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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