[(5E)-2,3,4-tribenzoyloxy-5-(phenylhydrazinylidene)pentyl] benzoate
Formula:C39H32N2O8
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
[(5E)-2,3,4-tribenzoyloxy-5-(phenylhydrazinylidene)pentyl] benzoate is not a drug-like molecule.
| MolName | [(5E)-2,3,4-tribenzoyloxy-5-(phenylhydrazinylidene)pentyl] benzoate |
| MolecularFormula | C39H32N2O8 |
| Smiles | O=C(c1ccccc1)OCC(C(C(/C=N/Nc1ccccc1)OC(c1ccccc1)=O)OC(c1ccccc1)=O)OC(c1ccccc1)=O |
| InChI | InChI=1S/C39H32N2O8/c42-36(28-16-6-1-7-17-28)46-27-34(48-38(44)30-20-10-3-11-21-30)35(49-39(45)31-22-12-4-13-23-31)33(26-40-41-32-24-14-5-15-25-32)47-37(43)29-18-8-2-9-19-29/h1-26,33-35,41H,27H2 |
| InChIK | KLHLKFAGWURRTQ-UHFFFAOYSA-N |
| TotalMolweight | 656.689 |
| Molweight | 656.689 |
| MonoisotopicMass | 656.215868 |
| CLogP | 8.1709 |
| CLogS | -7.327 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 510.78 |
| Relative PSA | 0.2254 |
| PolarSurfaceArea | 129.59 |
| Druglikeness | 2.1871 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.34694 |
| Fragments | 1 |
| Non HAtoms | 49 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 3 |
| Rotatable Bond | 18 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 30 |
| Sp3Atoms | 8 |
| Symmetricatoms | 10 |
| StereoCon | unknown chirality |
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