(E)-3-(2,6-dichlorophenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
Formula:C14H12N2OCl2
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(E)-3-(2,6-dichlorophenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-(2,6-dichlorophenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile |
| MolecularFormula | C14H12N2OCl2 |
| Smiles | N#C/C(/C(N1CCCC1)=O)=C\c(c(Cl)ccc1)c1Cl |
| InChI | InChI=1S/C14H12Cl2N2O/c15-12-4-3-5-13(16)11(12)8-10(9-17)14(19)18-6-1-2-7-18/h3-5,8H,1-2,6-7H2 |
| InChIK | PDKSVSTYDMOEBS-UHFFFAOYSA-N |
| TotalMolweight | 295.168 |
| Molweight | 295.168 |
| MonoisotopicMass | 294.032667 |
| CLogP | 3.5491 |
| CLogS | -4.059 |
| H Acceptors | 3 |
| TotalSurfaceArea | 220.11 |
| Relative PSA | 0.13698 |
| PolarSurfaceArea | 44.1 |
| Druglikeness | 0.295 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | twice activated DB |
| Shape Index | 0.52632 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 2 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 4 |
| Symmetricatoms | 5 |
| Amides | 1 |
| StereoCon |
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