2-[(Z)-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]benzoic acid
Formula:C16H11N3O2ClF3S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
2-[(Z)-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]benzoic acid is a drug-like molecule.
| MolName | 2-[(Z)-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]benzoic acid |
| MolecularFormula | C16H11N3O2ClF3S |
| Smiles | OC(c1c(/C=N\NC(Nc(cc(C(F)(F)F)cc2)c2Cl)=S)cccc1)=O |
| InChI | InChI=1S/C16H11ClF3N3O2S/c17-12-6-5-10(16(18,19)20)7-13(12)22-15(26)23-21-8-9-3-1-2-4-11(9)14(24)25/h1-8H,(H,24,25)(H2,22,23,26) |
| InChIK | NFZYQUOPBWPKQL-UHFFFAOYSA-N |
| TotalMolweight | 401.795 |
| Molweight | 401.795 |
| MonoisotopicMass | 401.021258 |
| CLogP | 4.5316 |
| CLogS | -5.848 |
| H Acceptors | 5 |
| H Donors | 3 |
| TotalSurfaceArea | 282.39 |
| Relative PSA | 0.31364 |
| PolarSurfaceArea | 105.81 |
| Druglikeness | -5.073 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.53846 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(Z)-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]benzoic acid | 2 - 2-[(Z)-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]benzoic acid
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