1-[(2-chlorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium
Formula:C20H25N2Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-[(2-chlorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium is a drug-like molecule.
| MolName | 1-[(2-chlorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium |
| MolecularFormula | C20H25N2Cl |
| Smiles | Clc1c(C[NH+]2CC[NH+](C/C=C/c3ccccc3)CC2)cccc1 |
| InChI | InChI=1S/C20H23ClN2/c21-20-11-5-4-10-19(20)17-23-15-13-22(14-16-23)12-6-9-18-7-2-1-3-8-18/h1-11H,12-17H2/p+2 |
| InChIK | FWYSZDBPNKBROR-UHFFFAOYSA-P |
| TotalMolweight | 328.885 |
| Molweight | 328.885 |
| MonoisotopicMass | 328.170625 |
| CLogP | -0.0732 |
| CLogS | -3.275 |
| H Acceptors | 2 |
| H Donors | 2 |
| TotalSurfaceArea | 292.68 |
| Relative PSA | 0.1202 |
| PolarSurfaceArea | 8.88 |
| Druglikeness | -1.9823 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.69565 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 4 |
| Amines | 2 |
| AlkylAmines | 2 |
| BasicNitrogens | 2 |
| StereoCon |
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