5-(3-nitrophenyl)-4,6-dioxo-3-phenyl-1-[(E)-2-phenylethenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
Formula:C27H21N3O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
5-(3-nitrophenyl)-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 | 5-(3-nitrophenyl)-4,6-dioxo-3-phenyl-1-[(E)-2-phenylethenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid |
| MolecularFormula | C27H21N3O6 |
| Smiles | [O-][N+](c1cc(N(C(C(C23)C(/C=C/c4ccccc4)NC3(C(O)=O)c3ccccc3)=O)C2=O)ccc1)=O |
| InChI | InChI=1S/C27H21N3O6/c31-24-22-21(15-14-17-8-3-1-4-9-17)28-27(26(33)34,18-10-5-2-6-11-18)23(22)25(32)29(24)19-12-7-13-20(16-19)30(35)36/h1-16,21-23,28H,(H,33,34)/b15-14+ |
| InChIK | FFPNTRWCTCKWKT-CCEZHUSRSA-N |
| TotalMolweight | 483.479 |
| Molweight | 483.479 |
| MonoisotopicMass | 483.143037 |
| CLogP | 0.0433 |
| CLogS | -5.314 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 345.22 |
| Relative PSA | 0.28286 |
| PolarSurfaceArea | 132.53 |
| Druglikeness | -2.0057 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.41667 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 4 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 2 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - 5-(3-nitrophenyl)-4,6-dioxo-3-phenyl-1-[(E)-2-phenylethenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid | 2 - 5-(3-nitrophenyl)-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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