(E)-2-(pyrrolidine-1-carbonyl)-3-thiophen-2-ylprop-2-enenitrile
Formula:C12H12N2OS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-(pyrrolidine-1-carbonyl)-3-thiophen-2-ylprop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(pyrrolidine-1-carbonyl)-3-thiophen-2-ylprop-2-enenitrile |
| MolecularFormula | C12H12N2OS |
| Smiles | N#C/C(/C(N1CCCC1)=O)=C\c1cccs1 |
| InChI | InChI=1S/C12H12N2OS/c13-9-10(8-11-4-3-7-16-11)12(15)14-5-1-2-6-14/h3-4,7-8H,1-2,5-6H2 |
| InChIK | BQNAJHCQRYNJAQ-UHFFFAOYSA-N |
| TotalMolweight | 232.306 |
| Molweight | 232.306 |
| MonoisotopicMass | 232.067033 |
| CLogP | 2.2037 |
| CLogS | -2.597 |
| H Acceptors | 3 |
| TotalSurfaceArea | 185.21 |
| Relative PSA | 0.27272 |
| PolarSurfaceArea | 72.34 |
| Druglikeness | 1.5278 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.5625 |
| Fragments | 1 |
| Non HAtoms | 16 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 2 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 5 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon |
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