[2-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate
Formula:C21H15N3O5
Mutagenic:none
Tumorigenic:high
Reproductive Effective:high
[2-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate is a drug-like molecule.
| MolName | [2-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate |
| MolecularFormula | C21H15N3O5 |
| Smiles | O=C(c1ccncc1)N/N=C\c(cccc1)c1OC(c(cc1)cc2c1OCO2)=O |
| InChI | InChI=1S/C21H15N3O5/c25-20(14-7-9-22-10-8-14)24-23-12-16-3-1-2-4-17(16)29-21(26)15-5-6-18-19(11-15)28-13-27-18/h1-12H,13H2,(H,24,25) |
| InChIK | NGAZTYXMHLWOER-UHFFFAOYSA-N |
| TotalMolweight | 389.366 |
| Molweight | 389.366 |
| MonoisotopicMass | 389.101172 |
| CLogP | 3.7426 |
| CLogS | -5.107 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 293.52 |
| Relative PSA | 0.30669 |
| PolarSurfaceArea | 99.11 |
| Druglikeness | 3.954 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.58621 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - [2-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate | 2 - [2-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate
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