3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-[(E)-2-phenylethenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
Formula:C22H19N3O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-[(E)-2-phenylethenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is a drug-like molecule.
| MolName | 3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-[(E)-2-phenylethenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid |
| MolecularFormula | C22H19N3O6 |
| Smiles | [O-][N+](c1ccc(CC(C(C2C(N3)=O)C3=O)(C(O)=O)NC2/C=C/c2ccccc2)cc1)=O |
| InChI | InChI=1S/C22H19N3O6/c26-19-17-16(11-8-13-4-2-1-3-5-13)24-22(21(28)29,18(17)20(27)23-19)12-14-6-9-15(10-7-14)25(30)31/h1-11,16-18,24H,12H2,(H,28,29)(H,23,26,27) |
| InChIK | DCNZINUKPJVEOK-UHFFFAOYSA-N |
| TotalMolweight | 421.408 |
| Molweight | 421.408 |
| MonoisotopicMass | 421.127387 |
| CLogP | -1.549 |
| CLogS | -3.945 |
| H Acceptors | 9 |
| H Donors | 3 |
| TotalSurfaceArea | 300.38 |
| Relative PSA | 0.35142 |
| PolarSurfaceArea | 141.32 |
| Druglikeness | -2.2824 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.51613 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 4 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 2 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - 3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-[(E)-2-phenylethenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid | 2 - 3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-[(E)-2-phenylethenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
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