N-[2-[(2Z)-2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
Formula:C20H16N3O5Br
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
N-[2-[(2Z)-2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is a drug-like molecule.
| MolName | N-[2-[(2Z)-2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide |
| MolecularFormula | C20H16N3O5Br |
| Smiles | C#CCOc(cc1)c(/C=N\NC(CNC(c(cc2)cc3c2OCO3)=O)=O)cc1Br |
| InChI | InChI=1S/C20H16BrN3O5/c1-2-7-27-16-6-4-15(21)8-14(16)10-23-24-19(25)11-22-20(26)13-3-5-17-18(9-13)29-12-28-17/h1,3-6,8-10H,7,11-12H2,(H,22,26)(H,24,25) |
| InChIK | VZUJAPGBBWCAEN-UHFFFAOYSA-N |
| TotalMolweight | 458.267 |
| Molweight | 458.267 |
| MonoisotopicMass | 457.027333 |
| CLogP | 3.0791 |
| CLogS | -5.675 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 316.42 |
| Relative PSA | 0.28604 |
| PolarSurfaceArea | 98.25 |
| Druglikeness | 3.2267 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.62069 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Amides | 1 |
| StereoCon |
Click to Load Molecule:
1 - N-[2-[(2Z)-2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide | 2 - N-[2-[(2Z)-2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
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