2-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]pyrimidine
Formula:C17H21N4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]pyrimidine is a drug-like molecule.
| MolName | 2-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]pyrimidine |
| MolecularFormula | C17H21N4 |
| Smiles | C(/C=C/c1ccccc1)[NH+](CC1)CCN1c1ncccn1 |
| InChI | InChI=1S/C17H20N4/c1-2-6-16(7-3-1)8-4-11-20-12-14-21(15-13-20)17-18-9-5-10-19-17/h1-10H,11-15H2/p+1 |
| InChIK | OHBLCOFAGNZNLI-UHFFFAOYSA-O |
| TotalMolweight | 281.382 |
| Molweight | 281.382 |
| MonoisotopicMass | 281.176621 |
| CLogP | 0.3139 |
| CLogS | -2.328 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 246.98 |
| Relative PSA | 0.17443 |
| PolarSurfaceArea | 33.46 |
| Druglikeness | 1.6004 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.71429 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 6 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| StereoCon |
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