(E)-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-4-oxobut-2-enoate
Formula:C16H18N2O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-4-oxobut-2-enoate is a drug-like molecule.
| MolName | (E)-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-4-oxobut-2-enoate |
| MolecularFormula | C16H18N2O5 |
| Smiles | [O-]C(/C=C/C(N1CC[NH+](Cc(cc2)cc3c2OCO3)CC1)=O)=O |
| InChI | InChI=1S/C16H18N2O5/c19-15(3-4-16(20)21)18-7-5-17(6-8-18)10-12-1-2-13-14(9-12)23-11-22-13/h1-4,9H,5-8,10-11H2,(H,20,21) |
| InChIK | KRPLPSOMXIAUNM-UHFFFAOYSA-N |
| TotalMolweight | 318.328 |
| Molweight | 318.328 |
| MonoisotopicMass | 318.121573 |
| CLogP | -1.9616 |
| CLogS | -1.479 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 252.99 |
| Relative PSA | 0.32215 |
| PolarSurfaceArea | 83.34 |
| Druglikeness | 1.8648 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.65217 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 10 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-4-oxobut-2-enoate | 2 - (E)-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-4-oxobut-2-enoate
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