2-cyano-N-[(Z)-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]acetamide
Formula:C17H11N4O4F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-cyano-N-[(Z)-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]acetamide is a drug-like molecule.
| MolName | 2-cyano-N-[(Z)-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]acetamide |
| MolecularFormula | C17H11N4O4F3 |
| Smiles | N#CCC(N/N=C\c(cc1)ccc1Oc(ccc(C(F)(F)F)c1)c1[N+]([O-])=O)=O |
| InChI | InChI=1S/C17H11F3N4O4/c18-17(19,20)12-3-6-15(14(9-12)24(26)27)28-13-4-1-11(2-5-13)10-22-23-16(25)7-8-21/h1-6,9-10H,7H2,(H,23,25) |
| InChIK | PPWJEENBGXKZJT-UHFFFAOYSA-N |
| TotalMolweight | 392.292 |
| Molweight | 392.292 |
| MonoisotopicMass | 392.07324 |
| CLogP | 2.7801 |
| CLogS | -6.504 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 285.59 |
| Relative PSA | 0.3151 |
| PolarSurfaceArea | 120.3 |
| Druglikeness | -15.298 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.64286 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 7 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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