2-nitro-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline
Formula:C21H16N3O3F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-nitro-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline is not a drug-like molecule.
| MolName | 2-nitro-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline |
| MolecularFormula | C21H16N3O3F3 |
| Smiles | [O-][N+](c(cc(C(F)(F)F)cc1)c1N/N=C\c(cccc1)c1OCc1ccccc1)=O |
| InChI | InChI=1S/C21H16F3N3O3/c22-21(23,24)17-10-11-18(19(12-17)27(28)29)26-25-13-16-8-4-5-9-20(16)30-14-15-6-2-1-3-7-15/h1-13,26H,14H2 |
| InChIK | POVXLDJBKICRMC-UHFFFAOYSA-N |
| TotalMolweight | 415.37 |
| Molweight | 415.37 |
| MonoisotopicMass | 415.114376 |
| CLogP | 6.1157 |
| CLogS | -5.728 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 305.89 |
| Relative PSA | 0.20723 |
| PolarSurfaceArea | 79.44 |
| Druglikeness | -10.77 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.56667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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