(E)-1-[4-(4-nitrophenyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
Formula:C17H17N3O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-1-[4-(4-nitrophenyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is a drug-like molecule.
| MolName | (E)-1-[4-(4-nitrophenyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one |
| MolecularFormula | C17H17N3O3S |
| Smiles | [O-][N+](c(cc1)ccc1N(CC1)CCN1C(/C=C/c1cccs1)=O)=O |
| InChI | InChI=1S/C17H17N3O3S/c21-17(8-7-16-2-1-13-24-16)19-11-9-18(10-12-19)14-3-5-15(6-4-14)20(22)23/h1-8,13H,9-12H2 |
| InChIK | XYGVXGCXONFZKS-UHFFFAOYSA-N |
| TotalMolweight | 343.406 |
| Molweight | 343.406 |
| MonoisotopicMass | 343.099062 |
| CLogP | 2.2127 |
| CLogS | -3.513 |
| H Acceptors | 6 |
| TotalSurfaceArea | 259.02 |
| Relative PSA | 0.2738 |
| PolarSurfaceArea | 97.61 |
| Druglikeness | 1.6899 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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