(E)-3-(5-chlorothiophen-2-yl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
Formula:C13H13N2O2ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(5-chlorothiophen-2-yl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-(5-chlorothiophen-2-yl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide |
| MolecularFormula | C13H13N2O2ClS |
| Smiles | N#C/C(/C(NCC1OCCC1)=O)=C\c(s1)ccc1Cl |
| InChI | InChI=1S/C13H13ClN2O2S/c14-12-4-3-11(19-12)6-9(7-15)13(17)16-8-10-2-1-5-18-10/h3-4,6,10H,1-2,5,8H2,(H,16,17)/t10-/m1/s1 |
| InChIK | TWASTDRMXLARCE-SNVBAGLBSA-N |
| TotalMolweight | 296.777 |
| Molweight | 296.777 |
| MonoisotopicMass | 296.038625 |
| CLogP | 2.2567 |
| CLogS | -3.711 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 224.29 |
| Relative PSA | 0.30505 |
| PolarSurfaceArea | 90.36 |
| Druglikeness | -1.4196 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.63158 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 5 |
| Sp3Atoms | 6 |
| Amides | 1 |
| StereoCon | racemate |
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