(E)-3-phenyl-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-2-en-1-one
Formula:C18H20N3O
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-phenyl-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-3-phenyl-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-2-en-1-one |
| MolecularFormula | C18H20N3O |
| Smiles | O=C(/C=C/c1ccccc1)N(CC1)CCN1c1[nH+]cccc1 |
| InChI | InChI=1S/C18H19N3O/c22-18(10-9-16-6-2-1-3-7-16)21-14-12-20(13-15-21)17-8-4-5-11-19-17/h1-11H,12-15H2/p+1 |
| InChIK | ZFQLDSVUDZSWAW-UHFFFAOYSA-O |
| TotalMolweight | 294.377 |
| Molweight | 294.377 |
| MonoisotopicMass | 294.160637 |
| CLogP | 0.6404 |
| CLogS | -2.773 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 227.2 |
| Relative PSA | 0.088644 |
| PolarSurfaceArea | 37.69 |
| Druglikeness | 5.3237 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.68182 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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