(E)-4-oxo-4-[4-[5-(trifluoromethyl)pyrazol-1-yl]anilino]but-2-enoic acid
Formula:C14H10N3O3F3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-4-oxo-4-[4-[5-(trifluoromethyl)pyrazol-1-yl]anilino]but-2-enoic acid is a drug-like molecule.
| MolName | (E)-4-oxo-4-[4-[5-(trifluoromethyl)pyrazol-1-yl]anilino]but-2-enoic acid |
| MolecularFormula | C14H10N3O3F3 |
| Smiles | OC(/C=C/C(Nc(cc1)ccc1-n1nccc1C(F)(F)F)=O)=O |
| InChI | InChI=1S/C14H10F3N3O3/c15-14(16,17)11-7-8-18-20(11)10-3-1-9(2-4-10)19-12(21)5-6-13(22)23/h1-8H,(H,19,21)(H,22,23) |
| InChIK | HVGSRPXIEWSJTL-UHFFFAOYSA-N |
| TotalMolweight | 325.245 |
| Molweight | 325.245 |
| MonoisotopicMass | 325.067426 |
| CLogP | 0.8147 |
| CLogS | -2.282 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 230.25 |
| Relative PSA | 0.29742 |
| PolarSurfaceArea | 84.22 |
| Druglikeness | -2.9201 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.6087 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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