2-[5-[(Z)-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
Formula:C21H16N6O4S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
2-[5-[(Z)-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid is a drug-like molecule.
| MolName | 2-[5-[(Z)-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid |
| MolecularFormula | C21H16N6O4S |
| Smiles | OC(c(cccc1)c1-c1ccc(/C=N\NC(CSc2nnnn2-c2ccccc2)=O)o1)=O |
| InChI | InChI=1S/C21H16N6O4S/c28-19(13-32-21-24-25-26-27(21)14-6-2-1-3-7-14)23-22-12-15-10-11-18(31-15)16-8-4-5-9-17(16)20(29)30/h1-12H,13H2,(H,23,28)(H,29,30) |
| InChIK | NOEJXYIQBFBWOS-UHFFFAOYSA-N |
| TotalMolweight | 448.462 |
| Molweight | 448.462 |
| MonoisotopicMass | 448.095374 |
| CLogP | 2.9791 |
| CLogS | -5.804 |
| H Acceptors | 10 |
| H Donors | 2 |
| TotalSurfaceArea | 337.03 |
| Relative PSA | 0.3962 |
| PolarSurfaceArea | 160.8 |
| Druglikeness | 5.5182 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.59375 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[5-[(Z)-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid | 2 - 2-[5-[(Z)-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
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