3,5-dinitro-N-[(E)-(3-nitrophenyl)methylideneamino]benzamide
Formula:C14H9N5O7
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3,5-dinitro-N-[(E)-(3-nitrophenyl)methylideneamino]benzamide is not a drug-like molecule.
| MolName | 3,5-dinitro-N-[(E)-(3-nitrophenyl)methylideneamino]benzamide |
| MolecularFormula | C14H9N5O7 |
| Smiles | [O-][N+](c1cccc(/C=N/NC(c2cc([N+]([O-])=O)cc([N+]([O-])=O)c2)=O)c1)=O |
| InChI | InChI=1S/C14H9N5O7/c20-14(10-5-12(18(23)24)7-13(6-10)19(25)26)16-15-8-9-2-1-3-11(4-9)17(21)22/h1-8H,(H,16,20) |
| InChIK | NHQSFBXIRJQTRB-UHFFFAOYSA-N |
| TotalMolweight | 359.253 |
| Molweight | 359.253 |
| MonoisotopicMass | 359.0502 |
| CLogP | 0.4368 |
| CLogS | -5.101 |
| H Acceptors | 12 |
| H Donors | 1 |
| TotalSurfaceArea | 258 |
| Relative PSA | 0.49329 |
| PolarSurfaceArea | 178.92 |
| Druglikeness | -0.75305 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.53846 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 5 |
| AcidicOxygens | 3 |
| StereoCon |
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