(1E)-2-amino-N-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethanimidoyl cyanide
Formula:C10H6N5O3F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(1E)-2-amino-N-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethanimidoyl cyanide is a drug-like molecule.
| MolName | (1E)-2-amino-N-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethanimidoyl cyanide |
| MolecularFormula | C10H6N5O3F3 |
| Smiles | NC(/C(/C#N)=N/Nc(ccc(C(F)(F)F)c1)c1[N+]([O-])=O)=O |
| InChI | InChI=1S/C10H6F3N5O3/c11-10(12,13)5-1-2-6(8(3-5)18(20)21)16-17-7(4-14)9(15)19/h1-3,16H,(H2,15,19) |
| InChIK | RGGBASLRBSSQDF-UHFFFAOYSA-N |
| TotalMolweight | 301.184 |
| Molweight | 301.184 |
| MonoisotopicMass | 301.042274 |
| CLogP | 1.1248 |
| CLogS | -3.052 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 208.8 |
| Relative PSA | 0.45623 |
| PolarSurfaceArea | 137.09 |
| Druglikeness | -13.791 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.52381 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 5 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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