4-[(Z)-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylhydrazinylidene)methyl]benzoic acid
Formula:C17H16N2O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(Z)-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylhydrazinylidene)methyl]benzoic acid is a drug-like molecule.
| MolName | 4-[(Z)-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylhydrazinylidene)methyl]benzoic acid |
| MolecularFormula | C17H16N2O3S |
| Smiles | OC(c1ccc(/C=N\NC(c2cc(CCCC3)c3s2)=O)cc1)=O |
| InChI | InChI=1S/C17H16N2O3S/c20-16(15-9-13-3-1-2-4-14(13)23-15)19-18-10-11-5-7-12(8-6-11)17(21)22/h5-10H,1-4H2,(H,19,20)(H,21,22) |
| InChIK | LLXPAPWJLXWHJP-UHFFFAOYSA-N |
| TotalMolweight | 328.391 |
| Molweight | 328.391 |
| MonoisotopicMass | 328.088163 |
| CLogP | 3.7923 |
| CLogS | -4.946 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 248.57 |
| Relative PSA | 0.33194 |
| PolarSurfaceArea | 107 |
| Druglikeness | 0.74991 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.65217 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-[(Z)-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylhydrazinylidene)methyl]benzoic acid | 2 - 4-[(Z)-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylhydrazinylidene)methyl]benzoic acid
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