N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-(trifluoromethyl)aniline
Formula:C15H10N3O4F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-(trifluoromethyl)aniline is a drug-like molecule.
| MolName | N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-(trifluoromethyl)aniline |
| MolecularFormula | C15H10N3O4F3 |
| Smiles | [O-][N+](c1c(/C=N\Nc2c(C(F)(F)F)cccc2)cc2OCOc2c1)=O |
| InChI | InChI=1S/C15H10F3N3O4/c16-15(17,18)10-3-1-2-4-11(10)20-19-7-9-5-13-14(25-8-24-13)6-12(9)21(22)23/h1-7,20H,8H2 |
| InChIK | QWKJCINHAHBALO-UHFFFAOYSA-N |
| TotalMolweight | 353.255 |
| Molweight | 353.255 |
| MonoisotopicMass | 353.062341 |
| CLogP | 4.879 |
| CLogS | -5.098 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 242.63 |
| Relative PSA | 0.30248 |
| PolarSurfaceArea | 88.67 |
| Druglikeness | -10.533 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.48 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-(trifluoromethyl)aniline | 2 - N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-(trifluoromethyl)aniline
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