3-[2-[(Z)-[(5-chloro-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
Formula:C21H14N3O4Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
3-[2-[(Z)-[(5-chloro-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid is a drug-like molecule.
| MolName | 3-[2-[(Z)-[(5-chloro-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid |
| MolecularFormula | C21H14N3O4Cl |
| Smiles | OC(c1cccc(-n2c(/C=N\NC(c3cc(cc(cc4)Cl)c4o3)=O)ccc2)c1)=O |
| InChI | InChI=1S/C21H14ClN3O4/c22-15-6-7-18-14(9-15)11-19(29-18)20(26)24-23-12-17-5-2-8-25(17)16-4-1-3-13(10-16)21(27)28/h1-12H,(H,24,26)(H,27,28) |
| InChIK | VFPYIXXBQIKVPK-UHFFFAOYSA-N |
| TotalMolweight | 407.812 |
| Molweight | 407.812 |
| MonoisotopicMass | 407.067284 |
| CLogP | 4.0372 |
| CLogS | -7.99 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 299.76 |
| Relative PSA | 0.27732 |
| PolarSurfaceArea | 96.83 |
| Druglikeness | 5.4224 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.58621 |
| 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 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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