4-[(Z)-(carbamothioylhydrazinylidene)methyl]benzoic acid
Formula:C9H9N3O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(Z)-(carbamothioylhydrazinylidene)methyl]benzoic acid is a drug-like molecule.
| MolName | 4-[(Z)-(carbamothioylhydrazinylidene)methyl]benzoic acid |
| MolecularFormula | C9H9N3O2S |
| Smiles | NC(N/N=C\c(cc1)ccc1C(O)=O)=S |
| InChI | InChI=1S/C9H9N3O2S/c10-9(15)12-11-5-6-1-3-7(4-2-6)8(13)14/h1-5H,(H,13,14)(H3,10,12,15) |
| InChIK | SZNRQLCFVYZPMI-UHFFFAOYSA-N |
| TotalMolweight | 223.255 |
| Molweight | 223.255 |
| MonoisotopicMass | 223.041547 |
| CLogP | 1.0171 |
| CLogS | -2.911 |
| H Acceptors | 5 |
| H Donors | 3 |
| TotalSurfaceArea | 174.81 |
| Relative PSA | 0.52846 |
| PolarSurfaceArea | 119.8 |
| Druglikeness | 2.0474 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.73333 |
| Fragments | 1 |
| Non HAtoms | 15 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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