5-benzyl-3-(hydroxymethyl)-4,6-dioxo-1-[(E)-2-phenylethenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
Formula:C23H22N2O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
5-benzyl-3-(hydroxymethyl)-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 | 5-benzyl-3-(hydroxymethyl)-4,6-dioxo-1-[(E)-2-phenylethenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid |
| MolecularFormula | C23H22N2O5 |
| Smiles | OCC(C(C1C(N2Cc3ccccc3)=O)C2=O)(C(O)=O)NC1/C=C/c1ccccc1 |
| InChI | InChI=1S/C23H22N2O5/c26-14-23(22(29)30)19-18(17(24-23)12-11-15-7-3-1-4-8-15)20(27)25(21(19)28)13-16-9-5-2-6-10-16/h1-12,17-19,24,26H,13-14H2,(H,29,30)/b12-11+ |
| InChIK | IOYRGRSXGGHQHD-VAWYXSNFSA-N |
| TotalMolweight | 406.437 |
| Molweight | 406.437 |
| MonoisotopicMass | 406.152873 |
| CLogP | -1.325 |
| CLogS | -2.804 |
| H Acceptors | 7 |
| H Donors | 3 |
| TotalSurfaceArea | 295.66 |
| Relative PSA | 0.2717 |
| PolarSurfaceArea | 106.94 |
| Druglikeness | 4.4291 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 4 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - 5-benzyl-3-(hydroxymethyl)-4,6-dioxo-1-[(E)-2-phenylethenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid | 2 - 5-benzyl-3-(hydroxymethyl)-4,6-dioxo-1-[(E)-2-phenylethenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
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