(E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-pyridin-3-ylprop-2-enamide
Formula:C13H13N3O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-pyridin-3-ylprop-2-enamide is a drug-like molecule.
| MolName | (E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-pyridin-3-ylprop-2-enamide |
| MolecularFormula | C13H13N3O3S |
| Smiles | N#C/C(/C(NC(CC1)CS1(=O)=O)=O)=C\c1cnccc1 |
| InChI | InChI=1S/C13H13N3O3S/c14-7-11(6-10-2-1-4-15-8-10)13(17)16-12-3-5-20(18,19)9-12/h1-2,4,6,8,12H,3,5,9H2,(H,16,17)/t12-/m1/s1 |
| InChIK | UBJGECVIEHPBJZ-GFCCVEGCSA-N |
| TotalMolweight | 291.33 |
| Molweight | 291.33 |
| MonoisotopicMass | 291.067762 |
| CLogP | -0.3576 |
| CLogS | -2.012 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 216.51 |
| Relative PSA | 0.35846 |
| PolarSurfaceArea | 108.3 |
| Druglikeness | -3.1901 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 5 |
| Symmetricatoms | 1 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | racemate |
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1 - (E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-pyridin-3-ylprop-2-enamide | 2 - (E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-pyridin-3-ylprop-2-enamide
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