4-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]benzoic acid
Formula:C15H13N3O2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
4-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]benzoic acid is a drug-like molecule.
| MolName | 4-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]benzoic acid |
| MolecularFormula | C15H13N3O2S |
| Smiles | OC(c1ccc(/C=N\NC(Nc2ccccc2)=S)cc1)=O |
| InChI | InChI=1S/C15H13N3O2S/c19-14(20)12-8-6-11(7-9-12)10-16-18-15(21)17-13-4-2-1-3-5-13/h1-10H,(H,19,20)(H2,17,18,21) |
| InChIK | AMHMPLBSIACTMD-UHFFFAOYSA-N |
| TotalMolweight | 299.353 |
| Molweight | 299.353 |
| MonoisotopicMass | 299.072847 |
| CLogP | 3.0773 |
| CLogS | -4.334 |
| H Acceptors | 5 |
| H Donors | 3 |
| TotalSurfaceArea | 237.51 |
| Relative PSA | 0.37291 |
| PolarSurfaceArea | 105.81 |
| Druglikeness | 2.0527 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.71429 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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