Molecule
ID:84268
General Information
Molecular Formula
C₂₀H₁₄Cl₃N₃O₃
Molecular Mass
450.70246
Exact Mass
449.01007436
Charge
0
InChI
InChI=1S/C20H14Cl3N3O3/c1-11-10-16(22)25-18(23)17(11)19(27)26-20(28)24-13-4-8-15(9-5-13)29-14-6-2-12(21)3-7-14/h2-10H,1H3,(H2,24,26,27,28)
InChIKey
OTPCDSGIUGQDPM-UHFFFAOYSA-N
Canonic Smiles
O=C(NC(=O)c1c(C)cc(nc1Cl)Cl)Nc1ccc(cc1)Oc1ccc(cc1)Cl
Isomeric Smiles
N(C(=O)c1c(cc(nc1Cl)Cl)C)C(=O)Nc1ccc(cc1)Oc1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
6.920892
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
5.7525587
LogD (pH = 7.4)
5.1796737
Log P
5.768718
Molar Refractivity
115.4962
Polarizability
42.842987
Polar Surface Area
80.32
Rotatable Bonds
4
Lipinski's Rule of Five
false
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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