3-nitro-N-[(Z)-(3-phenyl-1,4-benzodioxin-2-yl)methylideneamino]benzamide
Formula:C22H15N3O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-nitro-N-[(Z)-(3-phenyl-1,4-benzodioxin-2-yl)methylideneamino]benzamide is a drug-like molecule.
| MolName | 3-nitro-N-[(Z)-(3-phenyl-1,4-benzodioxin-2-yl)methylideneamino]benzamide |
| MolecularFormula | C22H15N3O5 |
| Smiles | [O-][N+](c1cc(C(N/N=C\C2=C(c3ccccc3)Oc(cccc3)c3O2)=O)ccc1)=O |
| InChI | InChI=1S/C22H15N3O5/c26-22(16-9-6-10-17(13-16)25(27)28)24-23-14-20-21(15-7-2-1-3-8-15)30-19-12-5-4-11-18(19)29-20/h1-14H,(H,24,26) |
| InChIK | ROEQCSUHMAAOLB-UHFFFAOYSA-N |
| TotalMolweight | 401.377 |
| Molweight | 401.377 |
| MonoisotopicMass | 401.101172 |
| CLogP | 3.5597 |
| CLogS | -5.765 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 299.84 |
| Relative PSA | 0.28825 |
| PolarSurfaceArea | 105.74 |
| Druglikeness | -0.80579 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 3-nitro-N-[(Z)-(3-phenyl-1,4-benzodioxin-2-yl)methylideneamino]benzamide | 2 - 3-nitro-N-[(Z)-(3-phenyl-1,4-benzodioxin-2-yl)methylideneamino]benzamide
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