(3S)-3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-3H-2-benzofuran-1-one
Formula:C21H24N2O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(3S)-3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-3H-2-benzofuran-1-one is a drug-like molecule.
| MolName | (3S)-3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-3H-2-benzofuran-1-one |
| MolecularFormula | C21H24N2O2 |
| Smiles | O=C(c1c2cccc1)O[C@@H]2[NH+]1CC[NH+](C/C=C/c2ccccc2)CC1 |
| InChI | InChI=1S/C21H22N2O2/c24-21-19-11-5-4-10-18(19)20(25-21)23-15-13-22(14-16-23)12-6-9-17-7-2-1-3-8-17/h1-11,20H,12-16H2/p+2/t20-/m1/s1 |
| InChIK | ZQLDYZHQNDUSEV-HXUWFJFHSA-P |
| TotalMolweight | 336.434 |
| Molweight | 336.434 |
| MonoisotopicMass | 336.183778 |
| CLogP | -1.2531 |
| CLogS | -2.714 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 290.25 |
| Relative PSA | 0.20059 |
| PolarSurfaceArea | 35.18 |
| Druglikeness | -1.5023 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.64 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 4 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 2 |
| StereoCon | this enantiomer |
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1 - (3S)-3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-3H-2-benzofuran-1-one | 2 - (3S)-3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-3H-2-benzofuran-1-one
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