(E)-4-(4-benzhydrylpiperazin-4-ium-1-yl)-4-oxobut-2-enoate
Formula:C21H22N2O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-4-(4-benzhydrylpiperazin-4-ium-1-yl)-4-oxobut-2-enoate is a drug-like molecule.
| MolName | (E)-4-(4-benzhydrylpiperazin-4-ium-1-yl)-4-oxobut-2-enoate |
| MolecularFormula | C21H22N2O3 |
| Smiles | [O-]C(/C=C/C(N(CC1)CC[NH+]1C(c1ccccc1)c1ccccc1)=O)=O |
| InChI | InChI=1S/C21H22N2O3/c24-19(11-12-20(25)26)22-13-15-23(16-14-22)21(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-12,21H,13-16H2,(H,25,26) |
| InChIK | DQLGXAYUAURASJ-UHFFFAOYSA-N |
| TotalMolweight | 350.417 |
| Molweight | 350.417 |
| MonoisotopicMass | 350.163043 |
| CLogP | -0.3572 |
| CLogS | -2.028 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 291.23 |
| Relative PSA | 0.21117 |
| PolarSurfaceArea | 64.88 |
| Druglikeness | 2.0943 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.53846 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 10 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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