[(E)-[amino(phenyl)methylidene]amino] 3-[[2-oxo-5-(trifluoromethyl)pyridin-1-yl]methyl]benzoate
Formula:C21H16N3O3F3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[(E)-[amino(phenyl)methylidene]amino] 3-[[2-oxo-5-(trifluoromethyl)pyridin-1-yl]methyl]benzoate is a drug-like molecule.
| MolName | [(E)-[amino(phenyl)methylidene]amino] 3-[[2-oxo-5-(trifluoromethyl)pyridin-1-yl]methyl]benzoate |
| MolecularFormula | C21H16N3O3F3 |
| Smiles | N/C(/c1ccccc1)=N/OC(c1cccc(CN(C=C(C(F)(F)F)C=C2)C2=O)c1)=O |
| InChI | InChI=1S/C21H16F3N3O3/c22-21(23,24)17-9-10-18(28)27(13-17)12-14-5-4-8-16(11-14)20(29)30-26-19(25)15-6-2-1-3-7-15/h1-11,13H,12H2,(H2,25,26) |
| InChIK | LDNYYIYBOVKMAX-UHFFFAOYSA-N |
| TotalMolweight | 415.37 |
| Molweight | 415.37 |
| MonoisotopicMass | 415.114376 |
| CLogP | 3.6434 |
| CLogS | -4.848 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 301.24 |
| Relative PSA | 0.22046 |
| PolarSurfaceArea | 84.99 |
| Druglikeness | -7.4321 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.56667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| 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(phenyl)methylidene]amino] 3-[[2-oxo-5-(trifluoromethyl)pyridin-1-yl]methyl]benzoate | 2 - [(E)-[amino(phenyl)methylidene]amino] 3-[[2-oxo-5-(trifluoromethyl)pyridin-1-yl]methyl]benzoate
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