N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-(3-nitrophenyl)methylideneamino]butanediamide
Formula:C18H14N4O4ClF3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-(3-nitrophenyl)methylideneamino]butanediamide is a drug-like molecule.
| MolName | N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-(3-nitrophenyl)methylideneamino]butanediamide |
| MolecularFormula | C18H14N4O4ClF3 |
| Smiles | [O-][N+](c1cccc(/C=N\NC(CCC(Nc(cc(C(F)(F)F)cc2)c2Cl)=O)=O)c1)=O |
| InChI | InChI=1S/C18H14ClF3N4O4/c19-14-5-4-12(18(20,21)22)9-15(14)24-16(27)6-7-17(28)25-23-10-11-2-1-3-13(8-11)26(29)30/h1-5,8-10H,6-7H2,(H,24,27)(H,25,28) |
| InChIK | XGYFDEOYVJUJBL-UHFFFAOYSA-N |
| TotalMolweight | 442.78 |
| Molweight | 442.78 |
| MonoisotopicMass | 442.065567 |
| CLogP | 3.5854 |
| CLogS | -6.039 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 312.27 |
| Relative PSA | 0.29119 |
| PolarSurfaceArea | 116.38 |
| Druglikeness | -8.6547 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 8 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-(3-nitrophenyl)methylideneamino]butanediamide | 2 - N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-(3-nitrophenyl)methylideneamino]butanediamide
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