2-[3-oxo-1-[(E)-3-phenylprop-2-enyl]piperazin-1-ium-2-yl]acetate
Formula:C15H18N2O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[3-oxo-1-[(E)-3-phenylprop-2-enyl]piperazin-1-ium-2-yl]acetate is a drug-like molecule.
| MolName | 2-[3-oxo-1-[(E)-3-phenylprop-2-enyl]piperazin-1-ium-2-yl]acetate |
| MolecularFormula | C15H18N2O3 |
| Smiles | [O-]C(CC1[NH+](C/C=C/c2ccccc2)CCNC1=O)=O |
| InChI | InChI=1S/C15H18N2O3/c18-14(19)11-13-15(20)16-8-10-17(13)9-4-7-12-5-2-1-3-6-12/h1-7,13H,8-11H2,(H,16,20)(H,18,19) |
| InChIK | IDPYDWSNMOJIBU-UHFFFAOYSA-N |
| TotalMolweight | 274.319 |
| Molweight | 274.319 |
| MonoisotopicMass | 274.131743 |
| CLogP | -2.0651 |
| CLogS | -1.683 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 232.63 |
| Relative PSA | 0.29837 |
| PolarSurfaceArea | 73.67 |
| Druglikeness | 2.9292 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| StereoCenters | 2 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | unknown chirality |
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