3-[5-[(Z)-[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
Formula:C21H13N2O4ClS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
3-[5-[(Z)-[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid is not a drug-like molecule.
| MolName | 3-[5-[(Z)-[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid |
| MolecularFormula | C21H13N2O4ClS |
| Smiles | OC(c1cccc(-c2ccc(/C=N\NC(c(sc3c4cccc3)c4Cl)=O)o2)c1)=O |
| InChI | InChI=1S/C21H13ClN2O4S/c22-18-15-6-1-2-7-17(15)29-19(18)20(25)24-23-11-14-8-9-16(28-14)12-4-3-5-13(10-12)21(26)27/h1-11H,(H,24,25)(H,26,27) |
| InChIK | TUFHHSAMSFIZLU-UHFFFAOYSA-N |
| TotalMolweight | 424.863 |
| Molweight | 424.863 |
| MonoisotopicMass | 424.028455 |
| CLogP | 5.1528 |
| CLogS | -7.279 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 306.5 |
| Relative PSA | 0.31524 |
| PolarSurfaceArea | 120.14 |
| Druglikeness | 7.368 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde; 3-halo-enone |
| 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 |
| AcidicOxygens | 1 |
| StereoCon |
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