(3S)-1-(4-bromophenyl)-N-[(Z)-(3-nitrophenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide
Formula:C18H15N4O4Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(3S)-1-(4-bromophenyl)-N-[(Z)-(3-nitrophenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide is a drug-like molecule.
| MolName | (3S)-1-(4-bromophenyl)-N-[(Z)-(3-nitrophenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide |
| MolecularFormula | C18H15N4O4Br |
| Smiles | [O-][N+](c1cccc(/C=N\NC([C@@H](CC2=O)CN2c(cc2)ccc2Br)=O)c1)=O |
| InChI | InChI=1S/C18H15BrN4O4/c19-14-4-6-15(7-5-14)22-11-13(9-17(22)24)18(25)21-20-10-12-2-1-3-16(8-12)23(26)27/h1-8,10,13H,9,11H2,(H,21,25)/t13-/m1/s1 |
| InChIK | VSZZBHCIDZHCAX-CYBMUJFWSA-N |
| TotalMolweight | 431.245 |
| Molweight | 431.245 |
| MonoisotopicMass | 430.027667 |
| CLogP | 2.4379 |
| CLogS | -5.341 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 283.86 |
| Relative PSA | 0.29247 |
| PolarSurfaceArea | 107.59 |
| Druglikeness | 0.6585 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.62963 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
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1 - (3S)-1-(4-bromophenyl)-N-[(Z)-(3-nitrophenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide | 2 - (3S)-1-(4-bromophenyl)-N-[(Z)-(3-nitrophenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide
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