(2S)-N-[(Z)-benzylideneamino]-1-(3,5-dinitrobenzoyl)pyrrolidine-2-carboxamide
Formula:C19H17N5O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(2S)-N-[(Z)-benzylideneamino]-1-(3,5-dinitrobenzoyl)pyrrolidine-2-carboxamide is not a drug-like molecule.
| MolName | (2S)-N-[(Z)-benzylideneamino]-1-(3,5-dinitrobenzoyl)pyrrolidine-2-carboxamide |
| MolecularFormula | C19H17N5O6 |
| Smiles | [O-][N+](c1cc(C(N(CCC2)[C@@H]2C(N/N=C\c2ccccc2)=O)=O)cc([N+]([O-])=O)c1)=O |
| InChI | InChI=1S/C19H17N5O6/c25-18(21-20-12-13-5-2-1-3-6-13)17-7-4-8-22(17)19(26)14-9-15(23(27)28)11-16(10-14)24(29)30/h1-3,5-6,9-12,17H,4,7-8H2,(H,21,25)/t17-/m0/s1 |
| InChIK | OOJUJZGVUSYNBA-KRWDZBQOSA-N |
| TotalMolweight | 411.373 |
| Molweight | 411.373 |
| MonoisotopicMass | 411.117885 |
| CLogP | 1.418 |
| CLogS | -4.81 |
| H Acceptors | 11 |
| H Donors | 1 |
| TotalSurfaceArea | 302.66 |
| Relative PSA | 0.37481 |
| PolarSurfaceArea | 153.41 |
| Druglikeness | 3.6533 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.53333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 7 |
| Amides | 1 |
| AcidicOxygens | 2 |
| StereoCon | this enantiomer |
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1 - (2S)-N-[(Z)-benzylideneamino]-1-(3,5-dinitrobenzoyl)pyrrolidine-2-carboxamide | 2 - (2S)-N-[(Z)-benzylideneamino]-1-(3,5-dinitrobenzoyl)pyrrolidine-2-carboxamide
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