N-[2-oxo-2-[(2Z)-2-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]hydrazinyl]ethyl]-1,3-benzodioxole-5-carboxamide
Formula:C24H19N3O5
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
N-[2-oxo-2-[(2Z)-2-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]hydrazinyl]ethyl]-1,3-benzodioxole-5-carboxamide is a drug-like molecule.
| MolName | N-[2-oxo-2-[(2Z)-2-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]hydrazinyl]ethyl]-1,3-benzodioxole-5-carboxamide |
| MolecularFormula | C24H19N3O5 |
| Smiles | C#CCOc1c(/C=N\NC(CNC(c(cc2)cc3c2OCO3)=O)=O)c2ccccc2cc1 |
| InChI | InChI=1S/C24H19N3O5/c1-2-11-30-20-9-7-16-5-3-4-6-18(16)19(20)13-26-27-23(28)14-25-24(29)17-8-10-21-22(12-17)32-15-31-21/h1,3-10,12-13H,11,14-15H2,(H,25,29)(H,27,28) |
| InChIK | NBNYISPHQJFCBZ-UHFFFAOYSA-N |
| TotalMolweight | 429.431 |
| Molweight | 429.431 |
| MonoisotopicMass | 429.132472 |
| CLogP | 3.5483 |
| CLogS | -6.447 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 332.39 |
| Relative PSA | 0.2723 |
| PolarSurfaceArea | 98.25 |
| Druglikeness | 5.0167 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.5625 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 6 |
| Amides | 1 |
| StereoCon |
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1 - N-[2-oxo-2-[(2Z)-2-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]hydrazinyl]ethyl]-1,3-benzodioxole-5-carboxamide | 2 - N-[2-oxo-2-[(2Z)-2-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]hydrazinyl]ethyl]-1,3-benzodioxole-5-carboxamide
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