4-nitro-N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
Formula:C21H16N4O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-nitro-N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide is a drug-like molecule.
| MolName | 4-nitro-N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide |
| MolecularFormula | C21H16N4O6 |
| Smiles | [O-][N+](c1ccc(COc2ccc(/C=N\NC(c(cc3)ccc3[N+]([O-])=O)=O)cc2)cc1)=O |
| InChI | InChI=1S/C21H16N4O6/c26-21(17-5-9-19(10-6-17)25(29)30)23-22-13-15-3-11-20(12-4-15)31-14-16-1-7-18(8-2-16)24(27)28/h1-13H,14H2,(H,23,26) |
| InChIK | AXOLRAJPKKKOIP-UHFFFAOYSA-N |
| TotalMolweight | 420.38 |
| Molweight | 420.38 |
| MonoisotopicMass | 420.106986 |
| CLogP | 2.7065 |
| CLogS | -5.982 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 317.85 |
| Relative PSA | 0.33616 |
| PolarSurfaceArea | 142.33 |
| Druglikeness | -1.1157 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.70968 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 6 |
| AcidicOxygens | 2 |
| StereoCon |
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