3-(carboxymethyl)-4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
Formula:C23H20N2O6
Mutagenic:low
Tumorigenic:low
Reproductive Effective:high
3-(carboxymethyl)-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-(carboxymethyl)-4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid |
| MolecularFormula | C23H20N2O6 |
| Smiles | OC(CC(C(C1C(N2)=O)C2=O)(C(O)=O)NC1c1ccc(/C=C/c2ccccc2)cc1)=O |
| InChI | InChI=1S/C23H20N2O6/c26-16(27)12-23(22(30)31)18-17(20(28)24-21(18)29)19(25-23)15-10-8-14(9-11-15)7-6-13-4-2-1-3-5-13/h1-11,17-19,25H,12H2,(H,26,27)(H,30,31)(H,24,28,29) |
| InChIK | USMHYHWIOPKSFI-UHFFFAOYSA-N |
| TotalMolweight | 420.42 |
| Molweight | 420.42 |
| MonoisotopicMass | 420.132138 |
| CLogP | -1.2657 |
| CLogS | -3.407 |
| H Acceptors | 8 |
| H Donors | 4 |
| TotalSurfaceArea | 300.81 |
| Relative PSA | 0.33669 |
| PolarSurfaceArea | 132.8 |
| Druglikeness | 3.1846 |
| Mutagenic | low |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.51613 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| 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-(carboxymethyl)-4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid | 2 - 3-(carboxymethyl)-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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