(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-thiophen-2-ylprop-2-en-1-one
Formula:C19H21N2O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-thiophen-2-ylprop-2-en-1-one is a drug-like molecule.
| MolName | (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-thiophen-2-ylprop-2-en-1-one |
| MolecularFormula | C19H21N2O3S |
| Smiles | O=C(/C=C/c1cccs1)N1CC[NH+](Cc(cc2)cc3c2OCO3)CC1 |
| InChI | InChI=1S/C19H20N2O3S/c22-19(6-4-16-2-1-11-25-16)21-9-7-20(8-10-21)13-15-3-5-17-18(12-15)24-14-23-17/h1-6,11-12H,7-10,13-14H2/p+1 |
| InChIK | FMQLLRSHQXXMAZ-UHFFFAOYSA-O |
| TotalMolweight | 357.453 |
| Molweight | 357.453 |
| MonoisotopicMass | 357.127288 |
| CLogP | 1.0589 |
| CLogS | -3.242 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 283.41 |
| Relative PSA | 0.26301 |
| PolarSurfaceArea | 71.45 |
| Druglikeness | 3.3851 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.64 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 9 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-thiophen-2-ylprop-2-en-1-one | 2 - (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-thiophen-2-ylprop-2-en-1-one
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