[4-[(E)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] (Z)-3-(furan-2-yl)prop-2-enoate
Formula:C20H14N3O4Br
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[4-[(E)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] (Z)-3-(furan-2-yl)prop-2-enoate is a drug-like molecule.
| MolName | [4-[(E)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] (Z)-3-(furan-2-yl)prop-2-enoate |
| MolecularFormula | C20H14N3O4Br |
| Smiles | O=C(/C=C\c1ccco1)Oc1ccc(/C=N/NC(c2cc(Br)cnc2)=O)cc1 |
| InChI | InChI=1S/C20H14BrN3O4/c21-16-10-15(12-22-13-16)20(26)24-23-11-14-3-5-18(6-4-14)28-19(25)8-7-17-2-1-9-27-17/h1-13H,(H,24,26) |
| InChIK | AEXSGQCJXCUMCT-UHFFFAOYSA-N |
| TotalMolweight | 440.252 |
| Molweight | 440.252 |
| MonoisotopicMass | 439.016768 |
| CLogP | 3.8743 |
| CLogS | -5.282 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 308.08 |
| Relative PSA | 0.27308 |
| 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 | 0.67857 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - [4-[(E)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] (Z)-3-(furan-2-yl)prop-2-enoate | 2 - [4-[(E)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] (Z)-3-(furan-2-yl)prop-2-enoate
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