3-(hydroxymethyl)-4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
Formula:C22H20N2O5
Mutagenic:low
Tumorigenic:low
Reproductive Effective:high
3-(hydroxymethyl)-4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is a drug-like molecule.
| MolName | 3-(hydroxymethyl)-4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid |
| MolecularFormula | C22H20N2O5 |
| Smiles | OCC(C(C1C(N2)=O)C2=O)(C(O)=O)NC1c1ccc(/C=C/c2ccccc2)cc1 |
| InChI | InChI=1S/C22H20N2O5/c25-12-22(21(28)29)17-16(19(26)23-20(17)27)18(24-22)15-10-8-14(9-11-15)7-6-13-4-2-1-3-5-13/h1-11,16-18,24-25H,12H2,(H,28,29)(H,23,26,27) |
| InChIK | POGGYJGCNQBBQI-UHFFFAOYSA-N |
| TotalMolweight | 392.41 |
| Molweight | 392.41 |
| MonoisotopicMass | 392.137223 |
| CLogP | -1.3705 |
| CLogS | -3.155 |
| H Acceptors | 7 |
| H Donors | 4 |
| TotalSurfaceArea | 283.06 |
| Relative PSA | 0.31174 |
| PolarSurfaceArea | 115.73 |
| Druglikeness | 3.6365 |
| Mutagenic | low |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.51724 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 4 |
| Rotatable Bond | 5 |
| 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 | 1 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - 3-(hydroxymethyl)-4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid | 2 - 3-(hydroxymethyl)-4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
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