(E)-2-(benzylideneamino)-3-[(2-chloro-6-fluorophenyl)methylamino]but-2-enedinitrile
Formula:C18H12N4ClF
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-(benzylideneamino)-3-[(2-chloro-6-fluorophenyl)methylamino]but-2-enedinitrile is a drug-like molecule.
| MolName | (E)-2-(benzylideneamino)-3-[(2-chloro-6-fluorophenyl)methylamino]but-2-enedinitrile |
| MolecularFormula | C18H12N4ClF |
| Smiles | N#C/C(/NCc(c(F)ccc1)c1Cl)=C(/C#N)\N=C\c1ccccc1 |
| InChI | InChI=1S/C18H12ClFN4/c19-15-7-4-8-16(20)14(15)12-24-18(10-22)17(9-21)23-11-13-5-2-1-3-6-13/h1-8,11,24H,12H2 |
| InChIK | VJXVREZSHMBKFC-UHFFFAOYSA-N |
| TotalMolweight | 338.772 |
| Molweight | 338.772 |
| MonoisotopicMass | 338.073451 |
| CLogP | 3.9453 |
| CLogS | -5.638 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 271.11 |
| Relative PSA | 0.18476 |
| PolarSurfaceArea | 71.97 |
| Druglikeness | -5.9543 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| BasicNitrogens | 2 |
| StereoCon |
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