4-bromo-N-[(E)-[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]benzamide
Formula:C20H13N4O6Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-bromo-N-[(E)-[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]benzamide is a drug-like molecule.
| MolName | 4-bromo-N-[(E)-[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]benzamide |
| MolecularFormula | C20H13N4O6Br |
| Smiles | [O-][N+](c(cc1)cc([N+]([O-])=O)c1Oc1cccc(/C=N/NC(c(cc2)ccc2Br)=O)c1)=O |
| InChI | InChI=1S/C20H13BrN4O6/c21-15-6-4-14(5-7-15)20(26)23-22-12-13-2-1-3-17(10-13)31-19-9-8-16(24(27)28)11-18(19)25(29)30/h1-12H,(H,23,26) |
| InChIK | CQLNCAGBDMMISG-UHFFFAOYSA-N |
| TotalMolweight | 485.249 |
| Molweight | 485.249 |
| MonoisotopicMass | 484.001847 |
| CLogP | 3.4792 |
| CLogS | -7.772 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 322.72 |
| Relative PSA | 0.33109 |
| PolarSurfaceArea | 142.33 |
| Druglikeness | -2.6495 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.6129 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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