(3Z)-3-(piperidin-1-ylmethylidene)-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one
Formula:C14H21NO2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(3Z)-3-(piperidin-1-ylmethylidene)-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one is a drug-like molecule.
| MolName | (3Z)-3-(piperidin-1-ylmethylidene)-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one |
| MolecularFormula | C14H21NO2 |
| Smiles | O=C1OC(CCCC2)C2/C1=C/N1CCCCC1 |
| InChI | InChI=1S/C14H21NO2/c16-14-12(10-15-8-4-1-5-9-15)11-6-2-3-7-13(11)17-14/h10-11,13H,1-9H2 |
| InChIK | CRUGRQLWKNAJLF-UHFFFAOYSA-N |
| TotalMolweight | 235.326 |
| Molweight | 235.326 |
| MonoisotopicMass | 235.157229 |
| CLogP | 1.5733 |
| CLogS | -2.564 |
| H Acceptors | 3 |
| TotalSurfaceArea | 184.6 |
| Relative PSA | 0.14404 |
| PolarSurfaceArea | 29.54 |
| Druglikeness | -0.87833 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.58824 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| StereoCenters | 2 |
| Rotatable Bond | 1 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Sp3Atoms | 12 |
| Symmetricatoms | 2 |
| StereoCon | unknown chirality |
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1 - (3Z)-3-(piperidin-1-ylmethylidene)-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one | 2 - (3Z)-3-(piperidin-1-ylmethylidene)-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one
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