N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide
Formula:C17H13N4O5F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide is a drug-like molecule.
| MolName | N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide |
| MolecularFormula | C17H13N4O5F3 |
| Smiles | [O-][N+](c1c(/C=N\NC(CNc2cccc(C(F)(F)F)c2)=O)cc2OCOc2c1)=O |
| InChI | InChI=1S/C17H13F3N4O5/c18-17(19,20)11-2-1-3-12(5-11)21-8-16(25)23-22-7-10-4-14-15(29-9-28-14)6-13(10)24(26)27/h1-7,21H,8-9H2,(H,23,25) |
| InChIK | DUTRJEWVOBKTEQ-UHFFFAOYSA-N |
| TotalMolweight | 410.307 |
| Molweight | 410.307 |
| MonoisotopicMass | 410.083805 |
| CLogP | 2.5316 |
| CLogS | -5.492 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 285.6 |
| Relative PSA | 0.34275 |
| PolarSurfaceArea | 117.77 |
| Druglikeness | -7.4484 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.55172 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide | 2 - N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off