3-[(Z)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]-4-nitrophenolate
Formula:C16H12N3O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[(Z)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]-4-nitrophenolate is a drug-like molecule.
| MolName | 3-[(Z)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]-4-nitrophenolate |
| MolecularFormula | C16H12N3O6 |
| Smiles | [O-]c(cc1)cc(/C=N\NC(c(cc2)cc3c2OCCO3)=O)c1[N+]([O-])=O |
| InChI | InChI=1S/C16H13N3O6/c20-12-2-3-13(19(22)23)11(7-12)9-17-18-16(21)10-1-4-14-15(8-10)25-6-5-24-14/h1-4,7-9,20H,5-6H2,(H,18,21)/p-1 |
| InChIK | GTBPGNSUYBGDHW-UHFFFAOYSA-M |
| TotalMolweight | 342.286 |
| Molweight | 342.286 |
| MonoisotopicMass | 342.072612 |
| CLogP | 0.3351 |
| CLogS | -4.067 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 252.21 |
| Relative PSA | 0.39931 |
| PolarSurfaceArea | 128.8 |
| Druglikeness | -7.9976 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.56 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 3-[(Z)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]-4-nitrophenolate | 2 - 3-[(Z)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]-4-nitrophenolate
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