(E)-4-(4-benzylpiperazin-4-ium-1-yl)-4-oxobut-2-enoate
Formula:C15H18N2O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-4-(4-benzylpiperazin-4-ium-1-yl)-4-oxobut-2-enoate is a drug-like molecule.
| MolName | (E)-4-(4-benzylpiperazin-4-ium-1-yl)-4-oxobut-2-enoate |
| MolecularFormula | C15H18N2O3 |
| Smiles | [O-]C(/C=C/C(N1CC[NH+](Cc2ccccc2)CC1)=O)=O |
| InChI | InChI=1S/C15H18N2O3/c18-14(6-7-15(19)20)17-10-8-16(9-11-17)12-13-4-2-1-3-5-13/h1-7H,8-12H2,(H,19,20) |
| InChIK | KWZMBXGHLUWDGJ-UHFFFAOYSA-N |
| TotalMolweight | 274.319 |
| Molweight | 274.319 |
| MonoisotopicMass | 274.131743 |
| CLogP | -2.073 |
| CLogS | -0.768 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 232.73 |
| Relative PSA | 0.26425 |
| PolarSurfaceArea | 64.88 |
| Druglikeness | 1.9108 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.7 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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