(2E)-2-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylidenehydrazinylidene]-1,2-diphenylethanone
Formula:C22H15N3O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(2E)-2-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylidenehydrazinylidene]-1,2-diphenylethanone is a drug-like molecule.
| MolName | (2E)-2-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylidenehydrazinylidene]-1,2-diphenylethanone |
| MolecularFormula | C22H15N3O5 |
| Smiles | [O-][N+](c1c(/C=N\N=C(\C(c2ccccc2)=O)/c2ccccc2)cc2OCOc2c1)=O |
| InChI | InChI=1S/C22H15N3O5/c26-22(16-9-5-2-6-10-16)21(15-7-3-1-4-8-15)24-23-13-17-11-19-20(30-14-29-19)12-18(17)25(27)28/h1-13H,14H2 |
| InChIK | ZQYIBTDEUCKAKP-UHFFFAOYSA-N |
| TotalMolweight | 401.377 |
| Molweight | 401.377 |
| MonoisotopicMass | 401.101172 |
| CLogP | 4.4669 |
| CLogS | -6.979 |
| H Acceptors | 8 |
| TotalSurfaceArea | 302.19 |
| Relative PSA | 0.28618 |
| PolarSurfaceArea | 106.07 |
| Druglikeness | -2.5594 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; dimethylene-hydrazine; imine/hydrazone of aldehyde |
| Shape Index | 0.46667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (2E)-2-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylidenehydrazinylidene]-1,2-diphenylethanone | 2 - (2E)-2-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylidenehydrazinylidene]-1,2-diphenylethanone
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