(3R)-1-(3,4-dichlorophenyl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione
Formula:C23H25N3O2Cl2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(3R)-1-(3,4-dichlorophenyl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione is a drug-like molecule.
| MolName | (3R)-1-(3,4-dichlorophenyl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione |
| MolecularFormula | C23H25N3O2Cl2 |
| Smiles | O=C(C[C@H](C1=O)[NH+]2CC[NH+](C/C=C/c3ccccc3)CC2)N1c(cc1)cc(Cl)c1Cl |
| InChI | InChI=1S/C23H23Cl2N3O2/c24-19-9-8-18(15-20(19)25)28-22(29)16-21(23(28)30)27-13-11-26(12-14-27)10-4-7-17-5-2-1-3-6-17/h1-9,15,21H,10-14,16H2/p+2/t21-/m0/s1 |
| InChIK | LBNNWMALJNOMGV-NRFANRHFSA-P |
| TotalMolweight | 446.377 |
| Molweight | 446.377 |
| MonoisotopicMass | 445.132381 |
| CLogP | -0.3634 |
| CLogS | -4.414 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 352.9 |
| Relative PSA | 0.18365 |
| PolarSurfaceArea | 46.26 |
| Druglikeness | 2.6347 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.63333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| 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 |
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1 - (3R)-1-(3,4-dichlorophenyl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione | 2 - (3R)-1-(3,4-dichlorophenyl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione
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