(E)-1,1,1-trifluoro-4-(prop-2-ynylamino)but-3-en-2-one
Formula:C7H6NOF3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-1,1,1-trifluoro-4-(prop-2-ynylamino)but-3-en-2-one is a drug-like molecule.
| MolName | (E)-1,1,1-trifluoro-4-(prop-2-ynylamino)but-3-en-2-one |
| MolecularFormula | C7H6NOF3 |
| Smiles | C#CCN/C=C/C(C(F)(F)F)=O |
| InChI | InChI=1S/C7H6F3NO/c1-2-4-11-5-3-6(12)7(8,9)10/h1,3,5,11H,4H2 |
| InChIK | JIRICWGGCSTCBX-UHFFFAOYSA-N |
| TotalMolweight | 177.125 |
| Molweight | 177.125 |
| MonoisotopicMass | 177.040148 |
| CLogP | 0.1251 |
| CLogS | -2.249 |
| H Acceptors | 2 |
| H Donors | 1 |
| TotalSurfaceArea | 136.24 |
| Relative PSA | 0.17983 |
| PolarSurfaceArea | 29.1 |
| Druglikeness | -32.1 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.75 |
| Fragments | 1 |
| Non HAtoms | 12 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| StereoCon |
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