(E)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-3-thiophen-2-ylprop-2-en-1-one
Formula:C20H23N2OS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-3-thiophen-2-ylprop-2-en-1-one is a drug-like molecule.
| MolName | (E)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-3-thiophen-2-ylprop-2-en-1-one |
| MolecularFormula | C20H23N2OS |
| Smiles | O=C(/C=C/c1cccs1)N1CC[NH+](C/C=C/c2ccccc2)CC1 |
| InChI | InChI=1S/C20H22N2OS/c23-20(11-10-19-9-5-17-24-19)22-15-13-21(14-16-22)12-4-8-18-6-2-1-3-7-18/h1-11,17H,12-16H2/p+1 |
| InChIK | UGGYTTRVSNBPIG-UHFFFAOYSA-O |
| TotalMolweight | 339.482 |
| Molweight | 339.482 |
| MonoisotopicMass | 339.153108 |
| CLogP | 1.7087 |
| CLogS | -3.048 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 289.65 |
| Relative PSA | 0.1883 |
| PolarSurfaceArea | 52.99 |
| Druglikeness | 3.4433 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.70833 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - (E)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-3-thiophen-2-ylprop-2-en-1-one | 2 - (E)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-3-thiophen-2-ylprop-2-en-1-one
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