(E)-4,5-dioxo-5-[3-(trifluoromethyl)piperidin-1-yl]pent-2-enoic acid
Formula:C11H12NO4F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-4,5-dioxo-5-[3-(trifluoromethyl)piperidin-1-yl]pent-2-enoic acid is a drug-like molecule.
| MolName | (E)-4,5-dioxo-5-[3-(trifluoromethyl)piperidin-1-yl]pent-2-enoic acid |
| MolecularFormula | C11H12NO4F3 |
| Smiles | OC(/C=C/C(C(N(CCC1)CC1C(F)(F)F)=O)=O)=O |
| InChI | InChI=1S/C11H12F3NO4/c12-11(13,14)7-2-1-5-15(6-7)10(19)8(16)3-4-9(17)18/h3-4,7H,1-2,5-6H2,(H,17,18)/t7-/m0/s1 |
| InChIK | WKUPAQYESKYEJI-ZETCQYMHSA-N |
| TotalMolweight | 279.213 |
| Molweight | 279.213 |
| MonoisotopicMass | 279.071843 |
| CLogP | 0.5894 |
| CLogS | -1.654 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 193.4 |
| Relative PSA | 0.28837 |
| PolarSurfaceArea | 74.68 |
| Druglikeness | -5.3468 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.57895 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (E)-4,5-dioxo-5-[3-(trifluoromethyl)piperidin-1-yl]pent-2-enoic acid | 2 - (E)-4,5-dioxo-5-[3-(trifluoromethyl)piperidin-1-yl]pent-2-enoic acid
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off