[(E)-[amino-(4-chlorophenyl)methylidene]amino] 3-[[2-oxo-5-(trifluoromethyl)pyridin-1-yl]methyl]benzoate
Formula:C21H15N3O3ClF3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[(E)-[amino-(4-chlorophenyl)methylidene]amino] 3-[[2-oxo-5-(trifluoromethyl)pyridin-1-yl]methyl]benzoate is a drug-like molecule.
| MolName | [(E)-[amino-(4-chlorophenyl)methylidene]amino] 3-[[2-oxo-5-(trifluoromethyl)pyridin-1-yl]methyl]benzoate |
| MolecularFormula | C21H15N3O3ClF3 |
| Smiles | N/C(/c(cc1)ccc1Cl)=N/OC(c1cc(CN(C=C(C(F)(F)F)C=C2)C2=O)ccc1)=O |
| InChI | InChI=1S/C21H15ClF3N3O3/c22-17-7-4-14(5-8-17)19(26)27-31-20(30)15-3-1-2-13(10-15)11-28-12-16(21(23,24)25)6-9-18(28)29/h1-10,12H,11H2,(H2,26,27) |
| InChIK | YSYSVLFBPPWXDL-UHFFFAOYSA-N |
| TotalMolweight | 449.815 |
| Molweight | 449.815 |
| MonoisotopicMass | 449.075403 |
| CLogP | 4.2494 |
| CLogS | -5.584 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 316.66 |
| Relative PSA | 0.20972 |
| PolarSurfaceArea | 84.99 |
| Druglikeness | -7.3743 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.58065 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Amides | 1 |
| StereoCon |
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1 - [(E)-[amino-(4-chlorophenyl)methylidene]amino] 3-[[2-oxo-5-(trifluoromethyl)pyridin-1-yl]methyl]benzoate | 2 - [(E)-[amino-(4-chlorophenyl)methylidene]amino] 3-[[2-oxo-5-(trifluoromethyl)pyridin-1-yl]methyl]benzoate
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