4-[2-[(Z)-[(5-bromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate
Formula:C21H13N3O4Br
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
4-[2-[(Z)-[(5-bromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate is a drug-like molecule.
| MolName | 4-[2-[(Z)-[(5-bromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate |
| MolecularFormula | C21H13N3O4Br |
| Smiles | [O-]C(c(cc1)ccc1-n1c(/C=N\NC(c2cc(cc(cc3)Br)c3o2)=O)ccc1)=O |
| InChI | InChI=1S/C21H14BrN3O4/c22-15-5-8-18-14(10-15)11-19(29-18)20(26)24-23-12-17-2-1-9-25(17)16-6-3-13(4-7-16)21(27)28/h1-12H,(H,24,26)(H,27,28)/p-1 |
| InChIK | SIFPICQLVICEFD-UHFFFAOYSA-M |
| TotalMolweight | 451.255 |
| Molweight | 451.255 |
| MonoisotopicMass | 450.008943 |
| CLogP | 2.0804 |
| CLogS | -8.088 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 304.15 |
| Relative PSA | 0.2772 |
| PolarSurfaceArea | 99.66 |
| Druglikeness | 3.7712 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.62069 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 20 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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