(E)-3-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enoic acid
Formula:C16H10NO5F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enoic acid is a drug-like molecule.
| MolName | (E)-3-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enoic acid |
| MolecularFormula | C16H10NO5F3 |
| Smiles | [O-][N+](c(cc(C(F)(F)F)cc1)c1Oc1cc(/C=C/C(O)=O)ccc1)=O |
| InChI | InChI=1S/C16H10F3NO5/c17-16(18,19)11-5-6-14(13(9-11)20(23)24)25-12-3-1-2-10(8-12)4-7-15(21)22/h1-9H,(H,21,22) |
| InChIK | IRUSGBYUQMLOHR-UHFFFAOYSA-N |
| TotalMolweight | 353.251 |
| Molweight | 353.251 |
| MonoisotopicMass | 353.051108 |
| CLogP | 2.7962 |
| CLogS | -5.534 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 246.75 |
| Relative PSA | 0.26975 |
| PolarSurfaceArea | 92.35 |
| Druglikeness | -12.088 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.56 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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