(3S)-1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-3-[(Z)-hydroxyiminomethyl]pyrrolidin-2-one
Formula:C11H9N3O2ClF3
Mutagenic:none
Tumorigenic:high
Reproductive Effective:low
(3S)-1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-3-[(Z)-hydroxyiminomethyl]pyrrolidin-2-one is a drug-like molecule.
| MolName | (3S)-1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-3-[(Z)-hydroxyiminomethyl]pyrrolidin-2-one |
| MolecularFormula | C11H9N3O2ClF3 |
| Smiles | O/N=C\[C@H](CCN1c(ncc(C(F)(F)F)c2)c2Cl)C1=O |
| InChI | InChI=1S/C11H9ClF3N3O2/c12-8-3-7(11(13,14)15)5-16-9(8)18-2-1-6(4-17-20)10(18)19/h3-6,20H,1-2H2/b17-4-/t6-/m1/s1 |
| InChIK | AEEJQYBELRFGBL-BLBPDXRSSA-N |
| TotalMolweight | 307.658 |
| Molweight | 307.658 |
| MonoisotopicMass | 307.033538 |
| CLogP | 2.1409 |
| CLogS | -3.807 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 202.58 |
| Relative PSA | 0.25753 |
| PolarSurfaceArea | 65.79 |
| Druglikeness | -2.6873 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | this enantiomer |
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1 - (3S)-1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-3-[(Z)-hydroxyiminomethyl]pyrrolidin-2-one | 2 - (3S)-1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-3-[(Z)-hydroxyiminomethyl]pyrrolidin-2-one
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