(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(2,4-dichlorophenyl)prop-2-en-1-one
Formula:C21H21N2O3Cl2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(2,4-dichlorophenyl)prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(2,4-dichlorophenyl)prop-2-en-1-one |
| MolecularFormula | C21H21N2O3Cl2 |
| Smiles | O=C(/C=C/c(ccc(Cl)c1)c1Cl)N1CC[NH+](Cc(cc2)cc3c2OCO3)CC1 |
| InChI | InChI=1S/C21H20Cl2N2O3/c22-17-4-2-16(18(23)12-17)3-6-21(26)25-9-7-24(8-10-25)13-15-1-5-19-20(11-15)28-14-27-19/h1-6,11-12H,7-10,13-14H2/p+1 |
| InChIK | DBXFMQNJWDFZCJ-UHFFFAOYSA-O |
| TotalMolweight | 420.315 |
| Molweight | 420.315 |
| MonoisotopicMass | 419.092922 |
| CLogP | 2.4043 |
| CLogS | -4.704 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 318.31 |
| Relative PSA | 0.17021 |
| PolarSurfaceArea | 43.21 |
| Druglikeness | 1.6881 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.64286 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(2,4-dichlorophenyl)prop-2-en-1-one | 2 - (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(2,4-dichlorophenyl)prop-2-en-1-one
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