[(E)-[amino(pyrazin-2-yl)methylidene]amino] 3-(trifluoromethyl)benzoate
Formula:C13H9N4O2F3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[(E)-[amino(pyrazin-2-yl)methylidene]amino] 3-(trifluoromethyl)benzoate is a drug-like molecule.
| MolName | [(E)-[amino(pyrazin-2-yl)methylidene]amino] 3-(trifluoromethyl)benzoate |
| MolecularFormula | C13H9N4O2F3 |
| Smiles | N/C(/c1nccnc1)=N/OC(c1cccc(C(F)(F)F)c1)=O |
| InChI | InChI=1S/C13H9F3N4O2/c14-13(15,16)9-3-1-2-8(6-9)12(21)22-20-11(17)10-7-18-4-5-19-10/h1-7H,(H2,17,20) |
| InChIK | ZPJIDLNAMTUWIW-UHFFFAOYSA-N |
| TotalMolweight | 310.234 |
| Molweight | 310.234 |
| MonoisotopicMass | 310.06776 |
| CLogP | 1.9726 |
| CLogS | -2.748 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 219.24 |
| Relative PSA | 0.32731 |
| PolarSurfaceArea | 90.46 |
| Druglikeness | -9.944 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.59091 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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1 - [(E)-[amino(pyrazin-2-yl)methylidene]amino] 3-(trifluoromethyl)benzoate | 2 - [(E)-[amino(pyrazin-2-yl)methylidene]amino] 3-(trifluoromethyl)benzoate
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