[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-pyridin-3-ylmethanone
Formula:C19H22N3O
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-pyridin-3-ylmethanone is a drug-like molecule.
| MolName | [4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-pyridin-3-ylmethanone |
| MolecularFormula | C19H22N3O |
| Smiles | O=C(c1cnccc1)N1CC[NH+](C/C=C/c2ccccc2)CC1 |
| InChI | InChI=1S/C19H21N3O/c23-19(18-9-4-10-20-16-18)22-14-12-21(13-15-22)11-5-8-17-6-2-1-3-7-17/h1-10,16H,11-15H2/p+1 |
| InChIK | MRFMFSULFIYLMW-UHFFFAOYSA-O |
| TotalMolweight | 308.404 |
| Molweight | 308.404 |
| MonoisotopicMass | 308.176287 |
| CLogP | 0.512 |
| CLogS | -1.873 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 265.97 |
| Relative PSA | 0.16976 |
| PolarSurfaceArea | 37.64 |
| Druglikeness | 2.9416 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.69565 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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