(2,6-difluorophenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone
Formula:C20H21N2OF2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(2,6-difluorophenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone is a drug-like molecule.
| MolName | (2,6-difluorophenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone |
| MolecularFormula | C20H21N2OF2 |
| Smiles | O=C(c(c(F)ccc1)c1F)N1CC[NH+](C/C=C/c2ccccc2)CC1 |
| InChI | InChI=1S/C20H20F2N2O/c21-17-9-4-10-18(22)19(17)20(25)24-14-12-23(13-15-24)11-5-8-16-6-2-1-3-7-16/h1-10H,11-15H2/p+1 |
| InChIK | GVTMBVKCLDGEPF-UHFFFAOYSA-O |
| TotalMolweight | 343.396 |
| Molweight | 343.396 |
| MonoisotopicMass | 343.162194 |
| CLogP | 1.7145 |
| CLogS | -3.296 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 279.91 |
| Relative PSA | 0.12211 |
| PolarSurfaceArea | 24.75 |
| Druglikeness | 1.6016 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.64 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 7 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (2,6-difluorophenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone | 2 - (2,6-difluorophenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off