2-[(Z)-(2,4-difluorophenyl)methylideneamino]-6-nitrobenzo[de]isoquinoline-1,3-dione
Formula:C19H9N3O4F2
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
2-[(Z)-(2,4-difluorophenyl)methylideneamino]-6-nitrobenzo[de]isoquinoline-1,3-dione is a drug-like molecule.
| MolName | 2-[(Z)-(2,4-difluorophenyl)methylideneamino]-6-nitrobenzo[de]isoquinoline-1,3-dione |
| MolecularFormula | C19H9N3O4F2 |
| Smiles | [O-][N+](c(c1cccc(C(N2/N=C\c(ccc(F)c3)c3F)=O)c11)ccc1C2=O)=O |
| InChI | InChI=1S/C19H9F2N3O4/c20-11-5-4-10(15(21)8-11)9-22-23-18(25)13-3-1-2-12-16(24(27)28)7-6-14(17(12)13)19(23)26/h1-9H |
| InChIK | VHKWGZHSBNBHST-UHFFFAOYSA-N |
| TotalMolweight | 381.293 |
| Molweight | 381.293 |
| MonoisotopicMass | 381.056113 |
| CLogP | 3.1261 |
| CLogS | -6.276 |
| H Acceptors | 7 |
| TotalSurfaceArea | 261.05 |
| Relative PSA | 0.27412 |
| PolarSurfaceArea | 95.56 |
| Druglikeness | -2.7322 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.53571 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(Z)-(2,4-difluorophenyl)methylideneamino]-6-nitrobenzo[de]isoquinoline-1,3-dione | 2 - 2-[(Z)-(2,4-difluorophenyl)methylideneamino]-6-nitrobenzo[de]isoquinoline-1,3-dione
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