4,6-dioxo-3-phenyl-1-[4-[(E)-2-phenylethenyl]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
Formula:C27H22N2O4
Mutagenic:low
Tumorigenic:low
Reproductive Effective:high
4,6-dioxo-3-phenyl-1-[4-[(E)-2-phenylethenyl]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is a drug-like molecule.
| MolName | 4,6-dioxo-3-phenyl-1-[4-[(E)-2-phenylethenyl]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid |
| MolecularFormula | C27H22N2O4 |
| Smiles | OC(C(C(C1C(N2)=O)C2=O)(c2ccccc2)NC1c1ccc(/C=C/c2ccccc2)cc1)=O |
| InChI | InChI=1S/C27H22N2O4/c30-24-21-22(25(31)28-24)27(26(32)33,20-9-5-2-6-10-20)29-23(21)19-15-13-18(14-16-19)12-11-17-7-3-1-4-8-17/h1-16,21-23,29H,(H,32,33)(H,28,30,31) |
| InChIK | CQYGDERLBOXCBB-UHFFFAOYSA-N |
| TotalMolweight | 438.482 |
| Molweight | 438.482 |
| MonoisotopicMass | 438.157958 |
| CLogP | 0.8423 |
| CLogS | -4.683 |
| H Acceptors | 6 |
| H Donors | 3 |
| TotalSurfaceArea | 322.71 |
| Relative PSA | 0.23284 |
| PolarSurfaceArea | 95.5 |
| Druglikeness | 3.3435 |
| Mutagenic | low |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.51515 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 4 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 6 |
| Symmetricatoms | 6 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - 4,6-dioxo-3-phenyl-1-[4-[(E)-2-phenylethenyl]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid | 2 - 4,6-dioxo-3-phenyl-1-[4-[(E)-2-phenylethenyl]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
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