3-[5-[(Z)-[(5-bromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
Formula:C21H13N2O5Br
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
3-[5-[(Z)-[(5-bromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid is a drug-like molecule.
| MolName | 3-[5-[(Z)-[(5-bromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid |
| MolecularFormula | C21H13N2O5Br |
| Smiles | OC(c1cccc(-c2ccc(/C=N\NC(c3cc(cc(cc4)Br)c4o3)=O)o2)c1)=O |
| InChI | InChI=1S/C21H13BrN2O5/c22-15-4-6-18-14(9-15)10-19(29-18)20(25)24-23-11-16-5-7-17(28-16)12-2-1-3-13(8-12)21(26)27/h1-11H,(H,24,25)(H,26,27) |
| InChIK | QJCXGPQPMBONNF-UHFFFAOYSA-N |
| TotalMolweight | 453.247 |
| Molweight | 453.247 |
| MonoisotopicMass | 452.000784 |
| CLogP | 4.8564 |
| CLogS | -7.211 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 303.46 |
| Relative PSA | 0.2978 |
| PolarSurfaceArea | 105.04 |
| Druglikeness | 4.7124 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | low |
| 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 |
| AcidicOxygens | 1 |
| StereoCon |
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