(E)-3-(4-fluorophenyl)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-2-en-1-one
Formula:C18H19N3OF
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(4-fluorophenyl)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-3-(4-fluorophenyl)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-2-en-1-one |
| MolecularFormula | C18H19N3OF |
| Smiles | O=C(/C=C/c(cc1)ccc1F)N(CC1)CCN1c1[nH+]cccc1 |
| InChI | InChI=1S/C18H18FN3O/c19-16-7-4-15(5-8-16)6-9-18(23)22-13-11-21(12-14-22)17-3-1-2-10-20-17/h1-10H,11-14H2/p+1 |
| InChIK | JYIYODBZPFADMC-UHFFFAOYSA-O |
| TotalMolweight | 312.367 |
| Molweight | 312.367 |
| MonoisotopicMass | 312.151215 |
| CLogP | 0.7412 |
| CLogS | -3.087 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 233.55 |
| Relative PSA | 0.086234 |
| PolarSurfaceArea | 37.69 |
| Druglikeness | 3.9837 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.69565 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| 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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