[2-[(Z)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]phenyl] 4-nitrobenzoate
Formula:C23H17N3O7
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[2-[(Z)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]phenyl] 4-nitrobenzoate is a drug-like molecule.
| MolName | [2-[(Z)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]phenyl] 4-nitrobenzoate |
| MolecularFormula | C23H17N3O7 |
| Smiles | [O-][N+](c(cc1)ccc1C(Oc1c(/C=N\NC(c(cc2)cc3c2OCCO3)=O)cccc1)=O)=O |
| InChI | InChI=1S/C23H17N3O7/c27-22(16-7-10-20-21(13-16)32-12-11-31-20)25-24-14-17-3-1-2-4-19(17)33-23(28)15-5-8-18(9-6-15)26(29)30/h1-10,13-14H,11-12H2,(H,25,27) |
| InChIK | RYTNTOXAUMKWBN-UHFFFAOYSA-N |
| TotalMolweight | 447.402 |
| Molweight | 447.402 |
| MonoisotopicMass | 447.106652 |
| CLogP | 3.6893 |
| CLogS | -5.833 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 332.19 |
| Relative PSA | 0.32954 |
| PolarSurfaceArea | 132.04 |
| Druglikeness | -8.1529 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.60606 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [2-[(Z)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]phenyl] 4-nitrobenzoate | 2 - [2-[(Z)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]phenyl] 4-nitrobenzoate
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