(E)-4-[4-nitro-3-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid
Formula:C11H7N2O5F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-4-[4-nitro-3-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid is a drug-like molecule.
| MolName | (E)-4-[4-nitro-3-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid |
| MolecularFormula | C11H7N2O5F3 |
| Smiles | [O-][N+](c(cc1)c(C(F)(F)F)cc1NC(/C=C/C(O)=O)=O)=O |
| InChI | InChI=1S/C11H7F3N2O5/c12-11(13,14)7-5-6(1-2-8(7)16(20)21)15-9(17)3-4-10(18)19/h1-5H,(H,15,17)(H,18,19) |
| InChIK | RPJUYKRQGXGLEG-UHFFFAOYSA-N |
| TotalMolweight | 304.18 |
| Molweight | 304.18 |
| MonoisotopicMass | 304.030707 |
| CLogP | 0.6703 |
| CLogS | -2.983 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 206.2 |
| Relative PSA | 0.39311 |
| PolarSurfaceArea | 112.22 |
| Druglikeness | -11.114 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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