(E)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
Formula:C16H18N3OS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-3-thiophen-2-ylprop-2-en-1-one is a drug-like molecule.
| MolName | (E)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-3-thiophen-2-ylprop-2-en-1-one |
| MolecularFormula | C16H18N3OS |
| Smiles | O=C(/C=C/c1cccs1)N(CC1)CCN1c1[nH+]cccc1 |
| InChI | InChI=1S/C16H17N3OS/c20-16(7-6-14-4-3-13-21-14)19-11-9-18(10-12-19)15-5-1-2-8-17-15/h1-8,13H,9-12H2/p+1 |
| InChIK | IWIMMZBMIRHNEH-UHFFFAOYSA-O |
| TotalMolweight | 300.405 |
| Molweight | 300.405 |
| MonoisotopicMass | 300.117057 |
| CLogP | 0.507 |
| CLogS | -2.783 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 223.14 |
| Relative PSA | 0.1815 |
| PolarSurfaceArea | 65.93 |
| Druglikeness | 6.6257 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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