3-oxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]propanenitrile
Formula:C16H20N3O
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-oxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]propanenitrile is a drug-like molecule.
| MolName | 3-oxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]propanenitrile |
| MolecularFormula | C16H20N3O |
| Smiles | N#CCC(N1CC[NH+](C/C=C/c2ccccc2)CC1)=O |
| InChI | InChI=1S/C16H19N3O/c17-9-8-16(20)19-13-11-18(12-14-19)10-4-7-15-5-2-1-3-6-15/h1-7H,8,10-14H2/p+1 |
| InChIK | WCZCTBJSMZYQFT-UHFFFAOYSA-O |
| TotalMolweight | 270.355 |
| Molweight | 270.355 |
| MonoisotopicMass | 270.160637 |
| CLogP | -0.2309 |
| CLogS | -1.916 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 242.92 |
| Relative PSA | 0.19653 |
| PolarSurfaceArea | 48.54 |
| Druglikeness | -4.2612 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.75 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| 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 |
| StereoCon |
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