4-[(E)-[(2-thiophen-2-ylacetyl)hydrazinylidene]methyl]benzoic acid
Formula:C14H12N2O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(E)-[(2-thiophen-2-ylacetyl)hydrazinylidene]methyl]benzoic acid is a drug-like molecule.
| MolName | 4-[(E)-[(2-thiophen-2-ylacetyl)hydrazinylidene]methyl]benzoic acid |
| MolecularFormula | C14H12N2O3S |
| Smiles | OC(c1ccc(/C=N/NC(Cc2cccs2)=O)cc1)=O |
| InChI | InChI=1S/C14H12N2O3S/c17-13(8-12-2-1-7-20-12)16-15-9-10-3-5-11(6-4-10)14(18)19/h1-7,9H,8H2,(H,16,17)(H,18,19) |
| InChIK | WHCBFNQWDPPSSQ-UHFFFAOYSA-N |
| TotalMolweight | 288.326 |
| Molweight | 288.326 |
| MonoisotopicMass | 288.056863 |
| CLogP | 2.5514 |
| CLogS | -3.709 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 220.79 |
| Relative PSA | 0.3737 |
| PolarSurfaceArea | 107 |
| Druglikeness | 6.0174 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.7 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-[(E)-[(2-thiophen-2-ylacetyl)hydrazinylidene]methyl]benzoic acid | 2 - 4-[(E)-[(2-thiophen-2-ylacetyl)hydrazinylidene]methyl]benzoic acid
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