2-[(Z)-3-(4-chlorophenyl)-3-pyrrolidin-1-ylprop-2-enylidene]propanedinitrile
Formula:C16H14N3Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(Z)-3-(4-chlorophenyl)-3-pyrrolidin-1-ylprop-2-enylidene]propanedinitrile is a drug-like molecule.
| MolName | 2-[(Z)-3-(4-chlorophenyl)-3-pyrrolidin-1-ylprop-2-enylidene]propanedinitrile |
| MolecularFormula | C16H14N3Cl |
| Smiles | N#CC(C#N)=C/C=C(/c(cc1)ccc1Cl)\N1CCCC1 |
| InChI | InChI=1S/C16H14ClN3/c17-15-6-4-14(5-7-15)16(20-9-1-2-10-20)8-3-13(11-18)12-19/h3-8H,1-2,9-10H2 |
| InChIK | SVSXXSHFIAOJSJ-UHFFFAOYSA-N |
| TotalMolweight | 283.761 |
| Molweight | 283.761 |
| MonoisotopicMass | 283.087624 |
| CLogP | 3.4165 |
| CLogS | -3.841 |
| H Acceptors | 3 |
| TotalSurfaceArea | 233.36 |
| Relative PSA | 0.13143 |
| PolarSurfaceArea | 50.82 |
| Druglikeness | -5.0044 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; 1,1-dinitrile |
| Shape Index | 0.55 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 4 |
| Symmetricatoms | 6 |
| BasicNitrogens | 1 |
| StereoCon |
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