[(E)-[amino-(2,4-dichlorophenyl)methylidene]amino] 4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate
Formula:C19H11N2O2Cl2F3S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[(E)-[amino-(2,4-dichlorophenyl)methylidene]amino] 4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate is not a drug-like molecule.
| MolName | [(E)-[amino-(2,4-dichlorophenyl)methylidene]amino] 4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate |
| MolecularFormula | C19H11N2O2Cl2F3S |
| Smiles | N/C(/c(ccc(Cl)c1)c1Cl)=N/OC(c1cc(-c2ccccc2)c(C(F)(F)F)s1)=O |
| InChI | InChI=1S/C19H11Cl2F3N2O2S/c20-11-6-7-12(14(21)8-11)17(25)26-28-18(27)15-9-13(10-4-2-1-3-5-10)16(29-15)19(22,23)24/h1-9H,(H2,25,26) |
| InChIK | ZPMJWKNTQGIXKH-UHFFFAOYSA-N |
| TotalMolweight | 459.274 |
| Molweight | 459.274 |
| MonoisotopicMass | 457.987036 |
| CLogP | 6.7404 |
| CLogS | -7.992 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 308.26 |
| Relative PSA | 0.22766 |
| PolarSurfaceArea | 92.92 |
| Druglikeness | -7.6371 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.55172 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| StereoCon |
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1 - [(E)-[amino-(2,4-dichlorophenyl)methylidene]amino] 4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate | 2 - [(E)-[amino-(2,4-dichlorophenyl)methylidene]amino] 4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate
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