3-benzyl-4,6-dioxo-1-[(E)-2-phenylethenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
Formula:C22H20N2O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-benzyl-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-benzyl-4,6-dioxo-1-[(E)-2-phenylethenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid |
| MolecularFormula | C22H20N2O4 |
| Smiles | OC(C(Cc1ccccc1)(C(C1C(N2)=O)C2=O)NC1/C=C/c1ccccc1)=O |
| InChI | InChI=1S/C22H20N2O4/c25-19-17-16(12-11-14-7-3-1-4-8-14)24-22(21(27)28,18(17)20(26)23-19)13-15-9-5-2-6-10-15/h1-12,16-18,24H,13H2,(H,27,28)(H,23,25,26)/b12-11+ |
| InChIK | MFQURTPJRAASTM-VAWYXSNFSA-N |
| TotalMolweight | 376.411 |
| Molweight | 376.411 |
| MonoisotopicMass | 376.142308 |
| CLogP | -0.6274 |
| CLogS | -3.485 |
| H Acceptors | 6 |
| H Donors | 3 |
| TotalSurfaceArea | 276.71 |
| Relative PSA | 0.27155 |
| PolarSurfaceArea | 95.5 |
| Druglikeness | 2.7275 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 4 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - 3-benzyl-4,6-dioxo-1-[(E)-2-phenylethenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid | 2 - 3-benzyl-4,6-dioxo-1-[(E)-2-phenylethenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
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