5-[5-[(Z)-[(4-bromobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid
Formula:C20H13N2O6Br
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
5-[5-[(Z)-[(4-bromobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid is a drug-like molecule.
| MolName | 5-[5-[(Z)-[(4-bromobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid |
| MolecularFormula | C20H13N2O6Br |
| Smiles | OC(c1cc(-c2ccc(/C=N\NC(c(cc3)ccc3Br)=O)o2)cc(C(O)=O)c1)=O |
| InChI | InChI=1S/C20H13BrN2O6/c21-15-3-1-11(2-4-15)18(24)23-22-10-16-5-6-17(29-16)12-7-13(19(25)26)9-14(8-12)20(27)28/h1-10H,(H,23,24)(H,25,26)(H,27,28) |
| InChIK | BHNMGIKWNIEYML-UHFFFAOYSA-N |
| TotalMolweight | 457.235 |
| Molweight | 457.235 |
| MonoisotopicMass | 455.995699 |
| CLogP | 3.8359 |
| CLogS | -6.041 |
| H Acceptors | 8 |
| H Donors | 3 |
| TotalSurfaceArea | 303.27 |
| Relative PSA | 0.33765 |
| PolarSurfaceArea | 129.2 |
| Druglikeness | 4.5172 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.58621 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 7 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 5-[5-[(Z)-[(4-bromobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid | 2 - 5-[5-[(Z)-[(4-bromobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid
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