[4-bromo-2-[(Z)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate
Formula:C20H13N3O4Br2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[4-bromo-2-[(Z)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate is not a drug-like molecule.
| MolName | [4-bromo-2-[(Z)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate |
| MolecularFormula | C20H13N3O4Br2 |
| Smiles | O=C(/C=C/c1ccco1)Oc(cc1)c(/C=N\NC(c2cc(Br)cnc2)=O)cc1Br |
| InChI | InChI=1S/C20H13Br2N3O4/c21-15-3-5-18(29-19(26)6-4-17-2-1-7-28-17)13(8-15)11-24-25-20(27)14-9-16(22)12-23-10-14/h1-12H,(H,25,27) |
| InChIK | FWMKWPXZPUSCAK-UHFFFAOYSA-N |
| TotalMolweight | 519.148 |
| Molweight | 519.148 |
| MonoisotopicMass | 516.927279 |
| CLogP | 4.5995 |
| CLogS | -6.116 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 326.71 |
| Relative PSA | 0.25751 |
| PolarSurfaceArea | 93.79 |
| Druglikeness | 0.013 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.58621 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - [4-bromo-2-[(Z)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate | 2 - [4-bromo-2-[(Z)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate
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