(E)-4-oxo-4-[4-[4-(trifluoromethoxy)phenoxy]anilino]but-2-enoic acid
Formula:C17H12NO5F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-4-oxo-4-[4-[4-(trifluoromethoxy)phenoxy]anilino]but-2-enoic acid is a drug-like molecule.
| MolName | (E)-4-oxo-4-[4-[4-(trifluoromethoxy)phenoxy]anilino]but-2-enoic acid |
| MolecularFormula | C17H12NO5F3 |
| Smiles | OC(/C=C/C(Nc(cc1)ccc1Oc(cc1)ccc1OC(F)(F)F)=O)=O |
| InChI | InChI=1S/C17H12F3NO5/c18-17(19,20)26-14-7-5-13(6-8-14)25-12-3-1-11(2-4-12)21-15(22)9-10-16(23)24/h1-10H,(H,21,22)(H,23,24) |
| InChIK | OZRCXQHCYJMEBF-UHFFFAOYSA-N |
| TotalMolweight | 367.278 |
| Molweight | 367.278 |
| MonoisotopicMass | 367.066758 |
| CLogP | 3.2382 |
| CLogS | -5.065 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 262.29 |
| Relative PSA | 0.26932 |
| PolarSurfaceArea | 84.86 |
| Druglikeness | -6.8791 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.69231 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 6 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-4-oxo-4-[4-[4-(trifluoromethoxy)phenoxy]anilino]but-2-enoic acid | 2 - (E)-4-oxo-4-[4-[4-(trifluoromethoxy)phenoxy]anilino]but-2-enoic acid
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off