2-[(Z)-[2,4-bis(difluoromethoxy)phenyl]methylideneamino]-5-nitrobenzo[de]isoquinoline-1,3-dione
Formula:C21H11N3O6F4
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
2-[(Z)-[2,4-bis(difluoromethoxy)phenyl]methylideneamino]-5-nitrobenzo[de]isoquinoline-1,3-dione is a drug-like molecule.
| MolName | 2-[(Z)-[2,4-bis(difluoromethoxy)phenyl]methylideneamino]-5-nitrobenzo[de]isoquinoline-1,3-dione |
| MolecularFormula | C21H11N3O6F4 |
| Smiles | [O-][N+](c1cc2cccc(C(N(C3=O)/N=C\c(ccc(OC(F)F)c4)c4OC(F)F)=O)c2c3c1)=O |
| InChI | InChI=1S/C21H11F4N3O6/c22-20(23)33-13-5-4-11(16(8-13)34-21(24)25)9-26-27-18(29)14-3-1-2-10-6-12(28(31)32)7-15(17(10)14)19(27)30/h1-9,20-21H |
| InChIK | ZRZJGPOVYISHBI-UHFFFAOYSA-N |
| TotalMolweight | 477.325 |
| Molweight | 477.325 |
| MonoisotopicMass | 477.058399 |
| CLogP | 3.2633 |
| CLogS | -6.892 |
| H Acceptors | 9 |
| TotalSurfaceArea | 318.75 |
| Relative PSA | 0.28725 |
| PolarSurfaceArea | 114.02 |
| Druglikeness | -4.2631 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.47059 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(Z)-[2,4-bis(difluoromethoxy)phenyl]methylideneamino]-5-nitrobenzo[de]isoquinoline-1,3-dione | 2 - 2-[(Z)-[2,4-bis(difluoromethoxy)phenyl]methylideneamino]-5-nitrobenzo[de]isoquinoline-1,3-dione
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