N-[2-[(2Z)-2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
Formula:C19H16N3O3Br
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
N-[2-[(2Z)-2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide is a drug-like molecule.
| MolName | N-[2-[(2Z)-2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide |
| MolecularFormula | C19H16N3O3Br |
| Smiles | C#CCOc(cc1)c(/C=N\NC(CNC(c2ccccc2)=O)=O)cc1Br |
| InChI | InChI=1S/C19H16BrN3O3/c1-2-10-26-17-9-8-16(20)11-15(17)12-22-23-18(24)13-21-19(25)14-6-4-3-5-7-14/h1,3-9,11-12H,10,13H2,(H,21,25)(H,23,24) |
| InChIK | IKYVSJAAHVSOEE-UHFFFAOYSA-N |
| TotalMolweight | 414.258 |
| Molweight | 414.258 |
| MonoisotopicMass | 413.037503 |
| CLogP | 2.9677 |
| CLogS | -4.964 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 296.16 |
| Relative PSA | 0.23808 |
| PolarSurfaceArea | 79.79 |
| Druglikeness | 3.2642 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.65385 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 7 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon |
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1 - N-[2-[(2Z)-2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide | 2 - N-[2-[(2Z)-2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
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