2-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-6-nitrobenzo[de]isoquinoline-1,3-dione
Formula:C19H9N3O4ClF
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
2-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-6-nitrobenzo[de]isoquinoline-1,3-dione is a drug-like molecule.
| MolName | 2-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-6-nitrobenzo[de]isoquinoline-1,3-dione |
| MolecularFormula | C19H9N3O4ClF |
| Smiles | [O-][N+](c(c1cccc(C(N2/N=C\c(c(F)ccc3)c3Cl)=O)c11)ccc1C2=O)=O |
| InChI | InChI=1S/C19H9ClFN3O4/c20-14-5-2-6-15(21)13(14)9-22-23-18(25)11-4-1-3-10-16(24(27)28)8-7-12(17(10)11)19(23)26/h1-9H |
| InChIK | GTVKYIZBCJLVRJ-UHFFFAOYSA-N |
| TotalMolweight | 397.748 |
| Molweight | 397.748 |
| MonoisotopicMass | 397.026562 |
| CLogP | 3.6313 |
| CLogS | -6.698 |
| H Acceptors | 7 |
| TotalSurfaceArea | 270.12 |
| Relative PSA | 0.26492 |
| PolarSurfaceArea | 95.56 |
| Druglikeness | -2.7054 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.5 |
| 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 |
Click to Load Molecule:
1 - 2-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-6-nitrobenzo[de]isoquinoline-1,3-dione | 2 - 2-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-6-nitrobenzo[de]isoquinoline-1,3-dione
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off