(3E)-3-[(6-amino-1,3-benzodioxol-5-yl)methylidene]pyrrolidin-2-one
Formula:C12H12N2O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(3E)-3-[(6-amino-1,3-benzodioxol-5-yl)methylidene]pyrrolidin-2-one is a drug-like molecule.
| MolName | (3E)-3-[(6-amino-1,3-benzodioxol-5-yl)methylidene]pyrrolidin-2-one |
| MolecularFormula | C12H12N2O3 |
| Smiles | Nc1c(/C=C(\CCN2)/C2=O)cc2OCOc2c1 |
| InChI | InChI=1S/C12H12N2O3/c13-9-5-11-10(16-6-17-11)4-8(9)3-7-1-2-14-12(7)15/h3-5H,1-2,6,13H2,(H,14,15) |
| InChIK | TYOMHHBDEQTKDD-UHFFFAOYSA-N |
| TotalMolweight | 232.238 |
| Molweight | 232.238 |
| MonoisotopicMass | 232.084793 |
| CLogP | 1.0176 |
| CLogS | -3.018 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 169.98 |
| Relative PSA | 0.35163 |
| PolarSurfaceArea | 73.58 |
| Druglikeness | 3.4871 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.52941 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 1 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 5 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| StereoCon |
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