2-[(Z)-(4-bromophenyl)methylideneamino]-5-nitrobenzo[de]isoquinoline-1,3-dione
Formula:C19H10N3O4Br
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
2-[(Z)-(4-bromophenyl)methylideneamino]-5-nitrobenzo[de]isoquinoline-1,3-dione is a drug-like molecule.
| MolName | 2-[(Z)-(4-bromophenyl)methylideneamino]-5-nitrobenzo[de]isoquinoline-1,3-dione |
| MolecularFormula | C19H10N3O4Br |
| Smiles | [O-][N+](c1cc2cccc(C(N(C3=O)/N=C\c(cc4)ccc4Br)=O)c2c3c1)=O |
| InChI | InChI=1S/C19H10BrN3O4/c20-13-6-4-11(5-7-13)10-21-22-18(24)15-3-1-2-12-8-14(23(26)27)9-16(17(12)15)19(22)25/h1-10H |
| InChIK | LZWIUWYLJIASGU-UHFFFAOYSA-N |
| TotalMolweight | 424.209 |
| Molweight | 424.209 |
| MonoisotopicMass | 422.985468 |
| CLogP | 3.6497 |
| CLogS | -6.482 |
| H Acceptors | 7 |
| TotalSurfaceArea | 266.98 |
| Relative PSA | 0.26804 |
| PolarSurfaceArea | 95.56 |
| Druglikeness | -3.1822 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.51852 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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