[4-[(Z)-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]phenyl] 3-nitrobenzoate
Formula:C23H17N3O7
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[(Z)-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]phenyl] 3-nitrobenzoate is a drug-like molecule.
| MolName | [4-[(Z)-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]phenyl] 3-nitrobenzoate |
| MolecularFormula | C23H17N3O7 |
| Smiles | [O-][N+](c1cc(C(Oc2ccc(/C=N\NC([C@@H]3Oc(cccc4)c4OC3)=O)cc2)=O)ccc1)=O |
| InChI | InChI=1S/C23H17N3O7/c27-22(21-14-31-19-6-1-2-7-20(19)33-21)25-24-13-15-8-10-18(11-9-15)32-23(28)16-4-3-5-17(12-16)26(29)30/h1-13,21H,14H2,(H,25,27)/t21-/m1/s1 |
| InChIK | USJLYEWSLDKARY-OAQYLSRUSA-N |
| TotalMolweight | 447.402 |
| Molweight | 447.402 |
| MonoisotopicMass | 447.106652 |
| CLogP | 3.2526 |
| CLogS | -5.673 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 330.93 |
| Relative PSA | 0.3308 |
| PolarSurfaceArea | 132.04 |
| Druglikeness | -0.35087 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.63636 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - [4-[(Z)-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]phenyl] 3-nitrobenzoate | 2 - [4-[(Z)-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]phenyl] 3-nitrobenzoate
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