[(E)-[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
Formula:C18H14N3O4F3
Mutagenic:high
Tumorigenic:none
Reproductive Effective:low
[(E)-[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate is a drug-like molecule.
| MolName | [(E)-[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate |
| MolecularFormula | C18H14N3O4F3 |
| Smiles | N/C(/c1ccc(C(F)(F)F)cc1)=N/OC(CCN(c(cccc1)c1O1)C1=O)=O |
| InChI | InChI=1S/C18H14F3N3O4/c19-18(20,21)12-7-5-11(6-8-12)16(22)23-28-15(25)9-10-24-13-3-1-2-4-14(13)27-17(24)26/h1-8H,9-10H2,(H2,22,23) |
| InChIK | XAGZGCZALYYNJC-UHFFFAOYSA-N |
| TotalMolweight | 393.32 |
| Molweight | 393.32 |
| MonoisotopicMass | 393.093641 |
| CLogP | 3.82 |
| CLogS | -5.222 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 273.79 |
| Relative PSA | 0.27908 |
| PolarSurfaceArea | 94.22 |
| Druglikeness | -12.631 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.60714 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| Amides | 1 |
| StereoCon |
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