N-[2-[(2Z)-2-[(5-bromo-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
Formula:C25H22N3O5Br
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
N-[2-[(2Z)-2-[(5-bromo-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is not a drug-like molecule.
| MolName | N-[2-[(2Z)-2-[(5-bromo-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide |
| MolecularFormula | C25H22N3O5Br |
| Smiles | O=C(CNC(c(cc1)cc2c1OCCO2)=O)N/N=C\c(cc(cc1)Br)c1OCc1ccccc1 |
| InChI | InChI=1S/C25H22BrN3O5/c26-20-7-9-21(34-16-17-4-2-1-3-5-17)19(12-20)14-28-29-24(30)15-27-25(31)18-6-8-22-23(13-18)33-11-10-32-22/h1-9,12-14H,10-11,15-16H2,(H,27,31)(H,29,30) |
| InChIK | PKYIDFUDVWGTCU-UHFFFAOYSA-N |
| TotalMolweight | 524.37 |
| Molweight | 524.37 |
| MonoisotopicMass | 523.074283 |
| CLogP | 4.3374 |
| CLogS | -5.845 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 366.13 |
| Relative PSA | 0.24721 |
| PolarSurfaceArea | 98.25 |
| Druglikeness | -3.6462 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.61765 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon |
Click to Load Molecule:
1 - N-[2-[(2Z)-2-[(5-bromo-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide | 2 - N-[2-[(2Z)-2-[(5-bromo-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
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