[4-[(Z)-(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] pyridine-3-carboxylate
Formula:C22H17N3O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[(Z)-(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] pyridine-3-carboxylate is a drug-like molecule.
| MolName | [4-[(Z)-(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] pyridine-3-carboxylate |
| MolecularFormula | C22H17N3O5 |
| Smiles | O=C(C1Oc(cccc2)c2OC1)N/N=C\c(cc1)ccc1OC(c1cnccc1)=O |
| InChI | InChI=1S/C22H17N3O5/c26-21(20-14-28-18-5-1-2-6-19(18)30-20)25-24-12-15-7-9-17(10-8-15)29-22(27)16-4-3-11-23-13-16/h1-13,20H,14H2,(H,25,26)/t20-/m0/s1 |
| InChIK | XJJBQCPZEDNLJU-FQEVSTJZSA-N |
| TotalMolweight | 403.393 |
| Molweight | 403.393 |
| MonoisotopicMass | 403.116822 |
| CLogP | 3.1733 |
| CLogS | -4.418 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 306.02 |
| Relative PSA | 0.29416 |
| PolarSurfaceArea | 99.11 |
| Druglikeness | 4.682 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon | racemate |
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1 - [4-[(Z)-(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] pyridine-3-carboxylate | 2 - [4-[(Z)-(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] pyridine-3-carboxylate
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