N-[2-oxo-2-[(2Z)-2-[(4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]ethyl]-1,3-benzodioxole-5-carboxamide
Formula:C20H17N3O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[2-oxo-2-[(2Z)-2-[(4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]ethyl]-1,3-benzodioxole-5-carboxamide is a drug-like molecule.
| MolName | N-[2-oxo-2-[(2Z)-2-[(4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]ethyl]-1,3-benzodioxole-5-carboxamide |
| MolecularFormula | C20H17N3O5 |
| Smiles | C#CCOc1ccc(/C=N\NC(CNC(c(cc2)cc3c2OCO3)=O)=O)cc1 |
| InChI | InChI=1S/C20H17N3O5/c1-2-9-26-16-6-3-14(4-7-16)11-22-23-19(24)12-21-20(25)15-5-8-17-18(10-15)28-13-27-17/h1,3-8,10-11H,9,12-13H2,(H,21,25)(H,23,24) |
| InChIK | JXULXHDDVNACSG-UHFFFAOYSA-N |
| TotalMolweight | 379.371 |
| Molweight | 379.371 |
| MonoisotopicMass | 379.116822 |
| CLogP | 2.3539 |
| CLogS | -4.841 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 297.79 |
| Relative PSA | 0.30394 |
| PolarSurfaceArea | 98.25 |
| Druglikeness | 5.0167 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.71429 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon |
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1 - N-[2-oxo-2-[(2Z)-2-[(4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]ethyl]-1,3-benzodioxole-5-carboxamide | 2 - N-[2-oxo-2-[(2Z)-2-[(4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]ethyl]-1,3-benzodioxole-5-carboxamide
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