(3S)-1-(4-bromophenyl)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide
Formula:C18H14N3O2BrClF
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(3S)-1-(4-bromophenyl)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide is a drug-like molecule.
| MolName | (3S)-1-(4-bromophenyl)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide |
| MolecularFormula | C18H14N3O2BrClF |
| Smiles | O=C([C@@H](CC1=O)CN1c(cc1)ccc1Br)N/N=C\c(c(F)ccc1)c1Cl |
| InChI | InChI=1S/C18H14BrClFN3O2/c19-12-4-6-13(7-5-12)24-10-11(8-17(24)25)18(26)23-22-9-14-15(20)2-1-3-16(14)21/h1-7,9,11H,8,10H2,(H,23,26)/t11-/m1/s1 |
| InChIK | MILGWRDXFOCGQE-LLVKDONJSA-N |
| TotalMolweight | 438.683 |
| Molweight | 438.683 |
| MonoisotopicMass | 436.994193 |
| CLogP | 4.0663 |
| CLogS | -5.931 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 281.96 |
| Relative PSA | 0.18655 |
| PolarSurfaceArea | 61.77 |
| Druglikeness | 4.4328 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.61538 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon | this enantiomer |
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1 - (3S)-1-(4-bromophenyl)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide | 2 - (3S)-1-(4-bromophenyl)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide
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