(E)-4-[3,5-bis(trifluoromethyl)anilino]-4-oxobut-2-enoic acid
Formula:C12H7NO3F6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-4-[3,5-bis(trifluoromethyl)anilino]-4-oxobut-2-enoic acid is a drug-like molecule.
| MolName | (E)-4-[3,5-bis(trifluoromethyl)anilino]-4-oxobut-2-enoic acid |
| MolecularFormula | C12H7NO3F6 |
| Smiles | OC(/C=C/C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)=O)=O |
| InChI | InChI=1S/C12H7F6NO3/c13-11(14,15)6-3-7(12(16,17)18)5-8(4-6)19-9(20)1-2-10(21)22/h1-5H,(H,19,20)(H,21,22) |
| InChIK | LWKBWCDFODTIKC-UHFFFAOYSA-N |
| TotalMolweight | 327.18 |
| Molweight | 327.18 |
| MonoisotopicMass | 327.033012 |
| CLogP | 2.4402 |
| CLogS | -3.301 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 211.99 |
| Relative PSA | 0.23888 |
| PolarSurfaceArea | 66.4 |
| Druglikeness | -6.0522 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 3 |
| Symmetricatoms | 8 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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