2-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-5-nitrobenzo[de]isoquinoline-1,3-dione
Formula:C20H11N3O5F2
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
2-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-5-nitrobenzo[de]isoquinoline-1,3-dione is a drug-like molecule.
| MolName | 2-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-5-nitrobenzo[de]isoquinoline-1,3-dione |
| MolecularFormula | C20H11N3O5F2 |
| Smiles | [O-][N+](c1cc2cccc(C(N(C3=O)/N=C\c(cc4)ccc4OC(F)F)=O)c2c3c1)=O |
| InChI | InChI=1S/C20H11F2N3O5/c21-20(22)30-14-6-4-11(5-7-14)10-23-24-18(26)15-3-1-2-12-8-13(25(28)29)9-16(17(12)15)19(24)27/h1-10,20H |
| InChIK | QHXGQELZDHRIQV-UHFFFAOYSA-N |
| TotalMolweight | 411.319 |
| Molweight | 411.319 |
| MonoisotopicMass | 411.066678 |
| CLogP | 3.0939 |
| CLogS | -6.27 |
| H Acceptors | 8 |
| TotalSurfaceArea | 283.55 |
| Relative PSA | 0.28764 |
| PolarSurfaceArea | 104.79 |
| Druglikeness | -4.2631 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.53333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 3 |
| Symmetricatoms | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-5-nitrobenzo[de]isoquinoline-1,3-dione | 2 - 2-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-5-nitrobenzo[de]isoquinoline-1,3-dione
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