2-[[2-[(Z)-N-(2,4-dinitroanilino)-C-phenylcarbonimidoyl]anilino]methyl]isoindole-1,3-dione
Formula:C28H20N6O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[[2-[(Z)-N-(2,4-dinitroanilino)-C-phenylcarbonimidoyl]anilino]methyl]isoindole-1,3-dione is not a drug-like molecule.
| MolName | 2-[[2-[(Z)-N-(2,4-dinitroanilino)-C-phenylcarbonimidoyl]anilino]methyl]isoindole-1,3-dione |
| MolecularFormula | C28H20N6O6 |
| Smiles | [O-][N+](c(cc1)cc([N+]([O-])=O)c1N/N=C(/c1ccccc1)\c(cccc1)c1NCN(C(c1c2cccc1)=O)C2=O)=O |
| InChI | InChI=1S/C28H20N6O6/c35-27-20-10-4-5-11-21(20)28(36)32(27)17-29-23-13-7-6-12-22(23)26(18-8-2-1-3-9-18)31-30-24-15-14-19(33(37)38)16-25(24)34(39)40/h1-16,29-30H,17H2 |
| InChIK | SUNPAEYGXQEYBH-UHFFFAOYSA-N |
| TotalMolweight | 536.503 |
| Molweight | 536.503 |
| MonoisotopicMass | 536.144434 |
| CLogP | 4.6898 |
| CLogS | -7.675 |
| H Acceptors | 12 |
| H Donors | 2 |
| TotalSurfaceArea | 391.83 |
| Relative PSA | 0.31876 |
| PolarSurfaceArea | 165.44 |
| Druglikeness | -1.5191 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; methanediamine |
| Shape Index | 0.45 |
| Fragments | 1 |
| Non HAtoms | 40 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 9 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 3 |
| Symmetricatoms | 7 |
| Amides | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 2-[[2-[(Z)-N-(2,4-dinitroanilino)-C-phenylcarbonimidoyl]anilino]methyl]isoindole-1,3-dione | 2 - 2-[[2-[(Z)-N-(2,4-dinitroanilino)-C-phenylcarbonimidoyl]anilino]methyl]isoindole-1,3-dione
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