(E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-(2,6-dichlorophenyl)prop-2-en-1-one
Formula:C20H21N2OCl2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-(2,6-dichlorophenyl)prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-(2,6-dichlorophenyl)prop-2-en-1-one |
| MolecularFormula | C20H21N2OCl2 |
| Smiles | O=C(/C=C/c(c(Cl)ccc1)c1Cl)N1CC[NH+](Cc2ccccc2)CC1 |
| InChI | InChI=1S/C20H20Cl2N2O/c21-18-7-4-8-19(22)17(18)9-10-20(25)24-13-11-23(12-14-24)15-16-5-2-1-3-6-16/h1-10H,11-15H2/p+1 |
| InChIK | BEXUIYLPBJNJHJ-UHFFFAOYSA-O |
| TotalMolweight | 376.306 |
| Molweight | 376.306 |
| MonoisotopicMass | 375.103092 |
| CLogP | 2.2929 |
| CLogS | -3.993 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 298.05 |
| Relative PSA | 0.11468 |
| PolarSurfaceArea | 24.75 |
| Druglikeness | 1.7574 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.64 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 7 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - (E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-(2,6-dichlorophenyl)prop-2-en-1-one | 2 - (E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-(2,6-dichlorophenyl)prop-2-en-1-one
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