[(Z)-(3-nitro-4-piperidin-1-ylphenyl)methylideneamino] 3-(trifluoromethyl)benzoate
Formula:C20H18N3O4F3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[(Z)-(3-nitro-4-piperidin-1-ylphenyl)methylideneamino] 3-(trifluoromethyl)benzoate is a drug-like molecule.
| MolName | [(Z)-(3-nitro-4-piperidin-1-ylphenyl)methylideneamino] 3-(trifluoromethyl)benzoate |
| MolecularFormula | C20H18N3O4F3 |
| Smiles | [O-][N+](c(cc(/C=N\OC(c1cccc(C(F)(F)F)c1)=O)cc1)c1N1CCCCC1)=O |
| InChI | InChI=1S/C20H18F3N3O4/c21-20(22,23)16-6-4-5-15(12-16)19(27)30-24-13-14-7-8-17(18(11-14)26(28)29)25-9-2-1-3-10-25/h4-8,11-13H,1-3,9-10H2 |
| InChIK | NAHMMGGJBKFTTG-UHFFFAOYSA-N |
| TotalMolweight | 421.374 |
| Molweight | 421.374 |
| MonoisotopicMass | 421.124941 |
| CLogP | 4.6778 |
| CLogS | -6.001 |
| H Acceptors | 7 |
| TotalSurfaceArea | 304.26 |
| Relative PSA | 0.2252 |
| PolarSurfaceArea | 87.72 |
| Druglikeness | -14.437 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.56667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 4 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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