[(E)-[1-amino-2-[3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] 3-(trifluoromethyl)benzoate
Formula:C14H10N4O2F6
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[(E)-[1-amino-2-[3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] 3-(trifluoromethyl)benzoate is a drug-like molecule.
| MolName | [(E)-[1-amino-2-[3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] 3-(trifluoromethyl)benzoate |
| MolecularFormula | C14H10N4O2F6 |
| Smiles | N/C(/Cn1nc(C(F)(F)F)cc1)=N/OC(c1cccc(C(F)(F)F)c1)=O |
| InChI | InChI=1S/C14H10F6N4O2/c15-13(16,17)9-3-1-2-8(6-9)12(25)26-23-11(21)7-24-5-4-10(22-24)14(18,19)20/h1-6H,7H2,(H2,21,23) |
| InChIK | PBUFYSZRFULFCF-UHFFFAOYSA-N |
| TotalMolweight | 380.247 |
| Molweight | 380.247 |
| MonoisotopicMass | 380.070794 |
| CLogP | 2.3796 |
| CLogS | -3.35 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 252.9 |
| Relative PSA | 0.26754 |
| PolarSurfaceArea | 82.5 |
| Druglikeness | -10.616 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.57692 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 7 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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1 - [(E)-[1-amino-2-[3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] 3-(trifluoromethyl)benzoate | 2 - [(E)-[1-amino-2-[3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] 3-(trifluoromethyl)benzoate
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