(1E)-1-[[3-(trifluoromethyl)phenyl]methylidene]pyrazolidin-1-ium-3-one
Formula:C11H10N2OF3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(1E)-1-[[3-(trifluoromethyl)phenyl]methylidene]pyrazolidin-1-ium-3-one is a drug-like molecule.
| MolName | (1E)-1-[[3-(trifluoromethyl)phenyl]methylidene]pyrazolidin-1-ium-3-one |
| MolecularFormula | C11H10N2OF3 |
| Smiles | O=C(CC1)N/[N+]1=C/c1cccc(C(F)(F)F)c1 |
| InChI | InChI=1S/C11H9F3N2O/c12-11(13,14)9-3-1-2-8(6-9)7-16-5-4-10(17)15-16/h1-3,6-7H,4-5H2/p+1 |
| InChIK | HTDZIXKNRMUYNU-UHFFFAOYSA-O |
| TotalMolweight | 243.207 |
| Molweight | 243.207 |
| MonoisotopicMass | 243.074522 |
| CLogP | 0.7732 |
| CLogS | -0.907 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 160.75 |
| Relative PSA | 0.12006 |
| PolarSurfaceArea | 32.11 |
| Druglikeness | -7.4951 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.58824 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 2 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| StereoCon |
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