5,6-dichloro-2-[4-(4-nitrophenyl)phenyl]isoindole-1,3-dione
Formula:C20H10N2O4Cl2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
5,6-dichloro-2-[4-(4-nitrophenyl)phenyl]isoindole-1,3-dione is a drug-like molecule.
| MolName | 5,6-dichloro-2-[4-(4-nitrophenyl)phenyl]isoindole-1,3-dione |
| MolecularFormula | C20H10N2O4Cl2 |
| Smiles | [O-][N+](c(cc1)ccc1-c(cc1)ccc1N(C(c(c1c2)cc(Cl)c2Cl)=O)C1=O)=O |
| InChI | InChI=1S/C20H10Cl2N2O4/c21-17-9-15-16(10-18(17)22)20(26)23(19(15)25)13-5-1-11(2-6-13)12-3-7-14(8-4-12)24(27)28/h1-10H |
| InChIK | WBAOFPXHZVUGGF-UHFFFAOYSA-N |
| TotalMolweight | 413.215 |
| Molweight | 413.215 |
| MonoisotopicMass | 412.001762 |
| CLogP | 4.4384 |
| CLogS | -7.488 |
| H Acceptors | 6 |
| TotalSurfaceArea | 279.59 |
| Relative PSA | 0.21478 |
| PolarSurfaceArea | 83.2 |
| Druglikeness | -3.7085 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 1 |
| Symmetricatoms | 10 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 5,6-dichloro-2-[4-(4-nitrophenyl)phenyl]isoindole-1,3-dione | 2 - 5,6-dichloro-2-[4-(4-nitrophenyl)phenyl]isoindole-1,3-dione
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