(E)-3-[4-(2-phenoxyethoxy)phenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
Formula:C22H22N2O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-[4-(2-phenoxyethoxy)phenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-[4-(2-phenoxyethoxy)phenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile |
| MolecularFormula | C22H22N2O3 |
| Smiles | N#C/C(/C(N1CCCC1)=O)=C\c(cc1)ccc1OCCOc1ccccc1 |
| InChI | InChI=1S/C22H22N2O3/c23-17-19(22(25)24-12-4-5-13-24)16-18-8-10-21(11-9-18)27-15-14-26-20-6-2-1-3-7-20/h1-3,6-11,16H,4-5,12-15H2 |
| InChIK | GGSSOTQDZYDAAA-UHFFFAOYSA-N |
| TotalMolweight | 362.428 |
| Molweight | 362.428 |
| MonoisotopicMass | 362.163043 |
| CLogP | 3.6921 |
| CLogS | -3.855 |
| H Acceptors | 5 |
| TotalSurfaceArea | 296.55 |
| Relative PSA | 0.16911 |
| PolarSurfaceArea | 62.56 |
| Druglikeness | -6.8618 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 6 |
| Amides | 1 |
| StereoCon |
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