(3S)-1-(3-chlorophenyl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione
Formula:C23H26N3O2Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(3S)-1-(3-chlorophenyl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione is a drug-like molecule.
| MolName | (3S)-1-(3-chlorophenyl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione |
| MolecularFormula | C23H26N3O2Cl |
| Smiles | O=C(C[C@@H](C1=O)[NH+]2CC[NH+](C/C=C/c3ccccc3)CC2)N1c1cccc(Cl)c1 |
| InChI | InChI=1S/C23H24ClN3O2/c24-19-9-4-10-20(16-19)27-22(28)17-21(23(27)29)26-14-12-25(13-15-26)11-5-8-18-6-2-1-3-7-18/h1-10,16,21H,11-15,17H2/p+2/t21-/m1/s1 |
| InChIK | ZKZKFZJHYWQMDG-OAQYLSRUSA-P |
| TotalMolweight | 411.931 |
| Molweight | 411.931 |
| MonoisotopicMass | 411.171354 |
| CLogP | -0.9694 |
| CLogS | -3.678 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 337.48 |
| Relative PSA | 0.19204 |
| PolarSurfaceArea | 46.26 |
| Druglikeness | 2.6347 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.62069 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 2 |
| AlkylAmines | 2 |
| BasicNitrogens | 2 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (3S)-1-(3-chlorophenyl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione | 2 - (3S)-1-(3-chlorophenyl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione
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