[4-[(Z)-[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate
Formula:C28H20N4O8
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[(Z)-[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate is not a drug-like molecule.
| MolName | [4-[(Z)-[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate |
| MolecularFormula | C28H20N4O8 |
| Smiles | [O-][N+](c1cc(C(Oc2ccc(/C=N\NC(C(c3ccccc3)(c3ccccc3)O)=O)cc2)=O)cc([N+]([O-])=O)c1)=O |
| InChI | InChI=1S/C28H20N4O8/c33-26(20-15-23(31(36)37)17-24(16-20)32(38)39)40-25-13-11-19(12-14-25)18-29-30-27(34)28(35,21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-18,35H,(H,30,34) |
| InChIK | DNJVFPAUCZDWGO-UHFFFAOYSA-N |
| TotalMolweight | 540.487 |
| Molweight | 540.487 |
| MonoisotopicMass | 540.128116 |
| CLogP | 3.0692 |
| CLogS | -6.817 |
| H Acceptors | 12 |
| H Donors | 2 |
| TotalSurfaceArea | 398.36 |
| Relative PSA | 0.33384 |
| PolarSurfaceArea | 179.63 |
| Druglikeness | 0.11315 |
| 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 | 40 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 10 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 5 |
| Symmetricatoms | 15 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - [4-[(Z)-[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate | 2 - [4-[(Z)-[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate
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