[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
Formula:C16H12NO3F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is a drug-like molecule.
| MolName | [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate |
| MolecularFormula | C16H12NO3F3 |
| Smiles | O=C(COC(/C=C/c1cccc(C(F)(F)F)c1)=O)c1ccc[nH]1 |
| InChI | InChI=1S/C16H12F3NO3/c17-16(18,19)12-4-1-3-11(9-12)6-7-15(22)23-10-14(21)13-5-2-8-20-13/h1-9,20H,10H2 |
| InChIK | KBDZKPWKVMONRR-UHFFFAOYSA-N |
| TotalMolweight | 323.269 |
| Molweight | 323.269 |
| MonoisotopicMass | 323.076928 |
| CLogP | 2.4865 |
| CLogS | -3.569 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 237.81 |
| Relative PSA | 0.21055 |
| PolarSurfaceArea | 59.16 |
| Druglikeness | -6.0679 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.6087 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 7 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate | 2 - [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off