[2-(4-nitrophenyl)-2-oxoethyl] (3S)-5-oxo-1-phenylpyrrolidine-3-carboxylate
Formula:C19H16N2O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[2-(4-nitrophenyl)-2-oxoethyl] (3S)-5-oxo-1-phenylpyrrolidine-3-carboxylate is a drug-like molecule.
| MolName | [2-(4-nitrophenyl)-2-oxoethyl] (3S)-5-oxo-1-phenylpyrrolidine-3-carboxylate |
| MolecularFormula | C19H16N2O6 |
| Smiles | [O-][N+](c(cc1)ccc1C(COC([C@@H](CC1=O)CN1c1ccccc1)=O)=O)=O |
| InChI | InChI=1S/C19H16N2O6/c22-17(13-6-8-16(9-7-13)21(25)26)12-27-19(24)14-10-18(23)20(11-14)15-4-2-1-3-5-15/h1-9,14H,10-12H2/t14-/m0/s1 |
| InChIK | UASDNLRYWOEUCM-AWEZNQCLSA-N |
| TotalMolweight | 368.344 |
| Molweight | 368.344 |
| MonoisotopicMass | 368.100838 |
| CLogP | 1.0436 |
| CLogS | -4.159 |
| H Acceptors | 8 |
| TotalSurfaceArea | 270.52 |
| Relative PSA | 0.30715 |
| PolarSurfaceArea | 109.5 |
| Druglikeness | 0.50981 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.62963 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
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