N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-nitro-4-(trifluoromethyl)aniline
Formula:C16H12N3O4F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-nitro-4-(trifluoromethyl)aniline is a drug-like molecule.
| MolName | N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-nitro-4-(trifluoromethyl)aniline |
| MolecularFormula | C16H12N3O4F3 |
| Smiles | [O-][N+](c(cc(C(F)(F)F)cc1)c1N/N=C\c(cc1)cc2c1OCCO2)=O |
| InChI | InChI=1S/C16H12F3N3O4/c17-16(18,19)11-2-3-12(13(8-11)22(23)24)21-20-9-10-1-4-14-15(7-10)26-6-5-25-14/h1-4,7-9,21H,5-6H2 |
| InChIK | WPBDFGNAZJDXHK-UHFFFAOYSA-N |
| TotalMolweight | 367.282 |
| Molweight | 367.282 |
| MonoisotopicMass | 367.077991 |
| CLogP | 4.7464 |
| CLogS | -4.569 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 256.39 |
| Relative PSA | 0.28624 |
| PolarSurfaceArea | 88.67 |
| Druglikeness | -17.65 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.57692 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-nitro-4-(trifluoromethyl)aniline | 2 - N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-nitro-4-(trifluoromethyl)aniline
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