(E)-4-oxo-4-[3-(trifluoromethyl)piperidin-1-yl]but-2-enoic acid
Formula:C10H12NO3F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-4-oxo-4-[3-(trifluoromethyl)piperidin-1-yl]but-2-enoic acid is a drug-like molecule.
| MolName | (E)-4-oxo-4-[3-(trifluoromethyl)piperidin-1-yl]but-2-enoic acid |
| MolecularFormula | C10H12NO3F3 |
| Smiles | OC(/C=C/C(N(CCC1)CC1C(F)(F)F)=O)=O |
| InChI | InChI=1S/C10H12F3NO3/c11-10(12,13)7-2-1-5-14(6-7)8(15)3-4-9(16)17/h3-4,7H,1-2,5-6H2,(H,16,17)/t7-/m0/s1 |
| InChIK | GJQYNPBSUHYCRY-ZETCQYMHSA-N |
| TotalMolweight | 251.203 |
| Molweight | 251.203 |
| MonoisotopicMass | 251.076928 |
| CLogP | 1.188 |
| CLogS | -1.732 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 175.65 |
| Relative PSA | 0.24327 |
| PolarSurfaceArea | 57.61 |
| Druglikeness | -3.9231 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.58824 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (E)-4-oxo-4-[3-(trifluoromethyl)piperidin-1-yl]but-2-enoic acid | 2 - (E)-4-oxo-4-[3-(trifluoromethyl)piperidin-1-yl]but-2-enoic acid
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off