N-(1,3-benzodioxol-5-yl)-2,2,2-trifluoro-N'-[2-(trichloromethyl)-1,3-benzodioxol-2-yl]ethanimidamide
Formula:C17H10N2O4Cl3F3
Mutagenic:high
Tumorigenic:low
Reproductive Effective:high
N-(1,3-benzodioxol-5-yl)-2,2,2-trifluoro-N'-[2-(trichloromethyl)-1,3-benzodioxol-2-yl]ethanimidamide is not a drug-like molecule.
| MolName | N-(1,3-benzodioxol-5-yl)-2,2,2-trifluoro-N'-[2-(trichloromethyl)-1,3-benzodioxol-2-yl]ethanimidamide |
| MolecularFormula | C17H10N2O4Cl3F3 |
| Smiles | FC(/C(/Nc(cc1)cc2c1OCO2)=N\C1(C(Cl)(Cl)Cl)Oc(cccc2)c2O1)(F)F |
| InChI | InChI=1S/C17H10Cl3F3N2O4/c18-16(19,20)17(28-11-3-1-2-4-12(11)29-17)25-14(15(21,22)23)24-9-5-6-10-13(7-9)27-8-26-10/h1-7H,8H2,(H,24,25) |
| InChIK | ASEQCNDGKIJEHH-UHFFFAOYSA-N |
| TotalMolweight | 469.629 |
| Molweight | 469.629 |
| MonoisotopicMass | 467.965823 |
| CLogP | 6.3136 |
| CLogS | -6.295 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 290.75 |
| Relative PSA | 0.21658 |
| PolarSurfaceArea | 61.31 |
| Druglikeness | -9.667 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.44828 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 8 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - N-(1,3-benzodioxol-5-yl)-2,2,2-trifluoro-N'-[2-(trichloromethyl)-1,3-benzodioxol-2-yl]ethanimidamide | 2 - N-(1,3-benzodioxol-5-yl)-2,2,2-trifluoro-N'-[2-(trichloromethyl)-1,3-benzodioxol-2-yl]ethanimidamide
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