4,6-dioxo-3-phenyl-1-[(E)-2-phenylethenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
Formula:C21H18N2O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4,6-dioxo-3-phenyl-1-[(E)-2-phenylethenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is a drug-like molecule.
| MolName | 4,6-dioxo-3-phenyl-1-[(E)-2-phenylethenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid |
| MolecularFormula | C21H18N2O4 |
| Smiles | OC(C(C(C1C(N2)=O)C2=O)(c2ccccc2)NC1/C=C/c1ccccc1)=O |
| InChI | InChI=1S/C21H18N2O4/c24-18-16-15(12-11-13-7-3-1-4-8-13)23-21(20(26)27,17(16)19(25)22-18)14-9-5-2-6-10-14/h1-12,15-17,23H,(H,26,27)(H,22,24,25)/b12-11+ |
| InChIK | HOJVXDSDMFFLKI-VAWYXSNFSA-N |
| TotalMolweight | 362.384 |
| Molweight | 362.384 |
| MonoisotopicMass | 362.126658 |
| CLogP | -0.7832 |
| CLogS | -3.371 |
| H Acceptors | 6 |
| H Donors | 3 |
| TotalSurfaceArea | 262.95 |
| Relative PSA | 0.28576 |
| PolarSurfaceArea | 95.5 |
| Druglikeness | 3.3435 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.48148 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 4 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | unknown chirality |
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1 - 4,6-dioxo-3-phenyl-1-[(E)-2-phenylethenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid | 2 - 4,6-dioxo-3-phenyl-1-[(E)-2-phenylethenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
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