2-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-6-nitrobenzo[de]isoquinoline-1,3-dione
Formula:C19H9N4O6Cl
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
2-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-6-nitrobenzo[de]isoquinoline-1,3-dione is a drug-like molecule.
| MolName | 2-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-6-nitrobenzo[de]isoquinoline-1,3-dione |
| MolecularFormula | C19H9N4O6Cl |
| Smiles | [O-][N+](c(c1cccc(C(N2/N=C\c(cc3)cc([N+]([O-])=O)c3Cl)=O)c11)ccc1C2=O)=O |
| InChI | InChI=1S/C19H9ClN4O6/c20-14-6-4-10(8-16(14)24(29)30)9-21-22-18(25)12-3-1-2-11-15(23(27)28)7-5-13(17(11)12)19(22)26/h1-9H |
| InChIK | ZLKKEKLEMUZMOX-UHFFFAOYSA-N |
| TotalMolweight | 424.755 |
| Molweight | 424.755 |
| MonoisotopicMass | 424.021063 |
| CLogP | 2.6089 |
| CLogS | -6.844 |
| H Acceptors | 10 |
| TotalSurfaceArea | 287.44 |
| Relative PSA | 0.35479 |
| PolarSurfaceArea | 141.38 |
| Druglikeness | -1.3654 |
| 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 | 30 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 2-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-6-nitrobenzo[de]isoquinoline-1,3-dione | 2 - 2-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-6-nitrobenzo[de]isoquinoline-1,3-dione
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