N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide
Formula:C17H12N3O5F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide is a drug-like molecule.
| MolName | N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide |
| MolecularFormula | C17H12N3O5F3 |
| Smiles | [O-][N+](c1c(CC(N/N=C\c(cc2)cc3c2OCO3)=O)ccc(C(F)(F)F)c1)=O |
| InChI | InChI=1S/C17H12F3N3O5/c18-17(19,20)12-3-2-11(13(7-12)23(25)26)6-16(24)22-21-8-10-1-4-14-15(5-10)28-9-27-14/h1-5,7-8H,6,9H2,(H,22,24) |
| InChIK | DKLODFPVNXLQAP-UHFFFAOYSA-N |
| TotalMolweight | 395.292 |
| Molweight | 395.292 |
| MonoisotopicMass | 395.072906 |
| CLogP | 3.2378 |
| CLogS | -5.635 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 274.14 |
| Relative PSA | 0.31528 |
| PolarSurfaceArea | 105.74 |
| Druglikeness | -8.1053 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 6 |
| 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)-1,3-benzodioxol-5-ylmethylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide | 2 - N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide
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