2-[4-(4-nitrophenyl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid
Formula:C21H12N2O6
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
2-[4-(4-nitrophenyl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid is a drug-like molecule.
| MolName | 2-[4-(4-nitrophenyl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid |
| MolecularFormula | C21H12N2O6 |
| Smiles | [O-][N+](c(cc1)ccc1-c(cc1)ccc1N(C(c(cc1)c2cc1C(O)=O)=O)C2=O)=O |
| InChI | InChI=1S/C21H12N2O6/c24-19-17-10-5-14(21(26)27)11-18(17)20(25)22(19)15-6-1-12(2-7-15)13-3-8-16(9-4-13)23(28)29/h1-11H,(H,26,27) |
| InChIK | CDKNSBNMWSWACR-UHFFFAOYSA-N |
| TotalMolweight | 388.334 |
| Molweight | 388.334 |
| MonoisotopicMass | 388.069538 |
| CLogP | 2.7115 |
| CLogS | -6.029 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 272.85 |
| Relative PSA | 0.31589 |
| PolarSurfaceArea | 120.5 |
| Druglikeness | -3.8876 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.58621 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 2-[4-(4-nitrophenyl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid | 2 - 2-[4-(4-nitrophenyl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid
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