(E)-2-amino-3-[(4-cyanophenyl)methylideneamino]but-2-enedinitrile
Formula:C12H7N5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-amino-3-[(4-cyanophenyl)methylideneamino]but-2-enedinitrile is a drug-like molecule.
| MolName | (E)-2-amino-3-[(4-cyanophenyl)methylideneamino]but-2-enedinitrile |
| MolecularFormula | C12H7N5 |
| Smiles | N/C(/C#N)=C(\C#N)/N=C/c(cc1)ccc1C#N |
| InChI | InChI=1S/C12H7N5/c13-5-9-1-3-10(4-2-9)8-17-12(7-15)11(16)6-14/h1-4,8H,16H2 |
| InChIK | UXKDPAKFMYGDJS-UHFFFAOYSA-N |
| TotalMolweight | 221.223 |
| Molweight | 221.223 |
| MonoisotopicMass | 221.070145 |
| CLogP | 1.3045 |
| CLogS | -4.122 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 194.59 |
| Relative PSA | 0.34668 |
| PolarSurfaceArea | 109.75 |
| Druglikeness | -5.5099 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.70588 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 2 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Symmetricatoms | 2 |
| BasicNitrogens | 2 |
| StereoCon |
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