3-nitro-1-[(Z)-[(2-phenoxyacetyl)hydrazinylidene]methyl]-6,7,8,9-tetrahydrodibenzofuran-2-olate
Formula:C21H18N3O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-nitro-1-[(Z)-[(2-phenoxyacetyl)hydrazinylidene]methyl]-6,7,8,9-tetrahydrodibenzofuran-2-olate is a drug-like molecule.
| MolName | 3-nitro-1-[(Z)-[(2-phenoxyacetyl)hydrazinylidene]methyl]-6,7,8,9-tetrahydrodibenzofuran-2-olate |
| MolecularFormula | C21H18N3O6 |
| Smiles | [O-]c(c(/C=N\NC(COc1ccccc1)=O)c(c(CCCC1)c1o1)c1c1)c1[N+]([O-])=O |
| InChI | InChI=1S/C21H19N3O6/c25-19(12-29-13-6-2-1-3-7-13)23-22-11-15-20-14-8-4-5-9-17(14)30-18(20)10-16(21(15)26)24(27)28/h1-3,6-7,10-11,26H,4-5,8-9,12H2,(H,23,25)/p-1 |
| InChIK | QELWKCNJRUFBQK-UHFFFAOYSA-M |
| TotalMolweight | 408.389 |
| Molweight | 408.389 |
| MonoisotopicMass | 408.119562 |
| CLogP | 1.5936 |
| CLogS | -5.94 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 307.78 |
| Relative PSA | 0.34057 |
| PolarSurfaceArea | 132.71 |
| Druglikeness | -5.692 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.53333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 3-nitro-1-[(Z)-[(2-phenoxyacetyl)hydrazinylidene]methyl]-6,7,8,9-tetrahydrodibenzofuran-2-olate | 2 - 3-nitro-1-[(Z)-[(2-phenoxyacetyl)hydrazinylidene]methyl]-6,7,8,9-tetrahydrodibenzofuran-2-olate
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