[4-bromo-2-[(Z)-[[2-(pyridine-3-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate
Formula:C22H17N4O5Br
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[4-bromo-2-[(Z)-[[2-(pyridine-3-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate is a drug-like molecule.
| MolName | [4-bromo-2-[(Z)-[[2-(pyridine-3-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate |
| MolecularFormula | C22H17N4O5Br |
| Smiles | O=C(CNC(c1cnccc1)=O)N/N=C\c(cc(cc1)Br)c1OC(/C=C/c1ccco1)=O |
| InChI | InChI=1S/C22H17BrN4O5/c23-17-5-7-19(32-21(29)8-6-18-4-2-10-31-18)16(11-17)13-26-27-20(28)14-25-22(30)15-3-1-9-24-12-15/h1-13H,14H2,(H,25,30)(H,27,28) |
| InChIK | RFGNQKVEHGIKNA-UHFFFAOYSA-N |
| TotalMolweight | 497.304 |
| Molweight | 497.304 |
| MonoisotopicMass | 496.038232 |
| CLogP | 2.958 |
| CLogS | -5.049 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 351.05 |
| Relative PSA | 0.30944 |
| PolarSurfaceArea | 122.89 |
| Druglikeness | 1.1424 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 9 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - [4-bromo-2-[(Z)-[[2-(pyridine-3-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate | 2 - [4-bromo-2-[(Z)-[[2-(pyridine-3-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate
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