(E)-2-(cyclopropanecarbonyl)-3-(3-phenoxythiophen-2-yl)prop-2-enenitrile
Formula:C17H13NO2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-(cyclopropanecarbonyl)-3-(3-phenoxythiophen-2-yl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(cyclopropanecarbonyl)-3-(3-phenoxythiophen-2-yl)prop-2-enenitrile |
| MolecularFormula | C17H13NO2S |
| Smiles | N#C/C(/C(C1CC1)=O)=C\c(scc1)c1Oc1ccccc1 |
| InChI | InChI=1S/C17H13NO2S/c18-11-13(17(19)12-6-7-12)10-16-15(8-9-21-16)20-14-4-2-1-3-5-14/h1-5,8-10,12H,6-7H2 |
| InChIK | BHCIJPVEFDVCTL-UHFFFAOYSA-N |
| TotalMolweight | 295.361 |
| Molweight | 295.361 |
| MonoisotopicMass | 295.066699 |
| CLogP | 3.5839 |
| CLogS | -5.541 |
| H Acceptors | 3 |
| TotalSurfaceArea | 229.65 |
| Relative PSA | 0.24803 |
| PolarSurfaceArea | 78.33 |
| Druglikeness | -1.6952 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 4 |
| Symmetricatoms | 3 |
| StereoCon |
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