(E)-4-oxo-4-[4-[3-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]but-2-enoic acid
Formula:C14H14N3O3F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-4-oxo-4-[4-[3-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]but-2-enoic acid is a drug-like molecule.
| MolName | (E)-4-oxo-4-[4-[3-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]but-2-enoic acid |
| MolecularFormula | C14H14N3O3F3 |
| Smiles | OC(/C=C/C(N(CC1)CCN1c1c(C(F)(F)F)cccn1)=O)=O |
| InChI | InChI=1S/C14H14F3N3O3/c15-14(16,17)10-2-1-5-18-13(10)20-8-6-19(7-9-20)11(21)3-4-12(22)23/h1-5H,6-9H2,(H,22,23) |
| InChIK | CXQPBMUNWAGMJZ-UHFFFAOYSA-N |
| TotalMolweight | 329.277 |
| Molweight | 329.277 |
| MonoisotopicMass | 329.098726 |
| CLogP | 0.9034 |
| CLogS | -1.798 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 231.97 |
| Relative PSA | 0.2468 |
| PolarSurfaceArea | 73.74 |
| Druglikeness | -0.77849 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.56522 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-4-oxo-4-[4-[3-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]but-2-enoic acid | 2 - (E)-4-oxo-4-[4-[3-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]but-2-enoic acid
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