[(E)-[1-amino-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethylidene]amino] 3-(trifluoromethyl)benzoate
Formula:C18H13N4O4F3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[(E)-[1-amino-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethylidene]amino] 3-(trifluoromethyl)benzoate is a drug-like molecule.
| MolName | [(E)-[1-amino-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethylidene]amino] 3-(trifluoromethyl)benzoate |
| MolecularFormula | C18H13N4O4F3 |
| Smiles | N/C(/COc(cc1)ccc1-c1nnco1)=N/OC(c1cccc(C(F)(F)F)c1)=O |
| InChI | InChI=1S/C18H13F3N4O4/c19-18(20,21)13-3-1-2-12(8-13)17(26)29-25-15(22)9-27-14-6-4-11(5-7-14)16-24-23-10-28-16/h1-8,10H,9H2,(H2,22,25) |
| InChIK | LCAZUWZHJPAROQ-UHFFFAOYSA-N |
| TotalMolweight | 406.319 |
| Molweight | 406.319 |
| MonoisotopicMass | 406.08889 |
| CLogP | 3.3204 |
| CLogS | -5.823 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 292.45 |
| Relative PSA | 0.32782 |
| PolarSurfaceArea | 112.83 |
| Druglikeness | -9.0408 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.62069 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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1 - [(E)-[1-amino-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethylidene]amino] 3-(trifluoromethyl)benzoate | 2 - [(E)-[1-amino-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethylidene]amino] 3-(trifluoromethyl)benzoate
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