[(E)-[amino-(3-nitrophenyl)methylidene]amino] 2,2,2-trifluoroacetate
Formula:C9H6N3O4F3
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[(E)-[amino-(3-nitrophenyl)methylidene]amino] 2,2,2-trifluoroacetate is a drug-like molecule.
| MolName | [(E)-[amino-(3-nitrophenyl)methylidene]amino] 2,2,2-trifluoroacetate |
| MolecularFormula | C9H6N3O4F3 |
| Smiles | N/C(/c1cc([N+]([O-])=O)ccc1)=N/OC(C(F)(F)F)=O |
| InChI | InChI=1S/C9H6F3N3O4/c10-9(11,12)8(16)19-14-7(13)5-2-1-3-6(4-5)15(17)18/h1-4H,(H2,13,14) |
| InChIK | SZQPVXBGYMUIFE-UHFFFAOYSA-N |
| TotalMolweight | 277.158 |
| Molweight | 277.158 |
| MonoisotopicMass | 277.031041 |
| CLogP | 1.191 |
| CLogS | -3.566 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 185.63 |
| Relative PSA | 0.43226 |
| PolarSurfaceArea | 110.5 |
| Druglikeness | -45.559 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.57895 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [(E)-[amino-(3-nitrophenyl)methylidene]amino] 2,2,2-trifluoroacetate | 2 - [(E)-[amino-(3-nitrophenyl)methylidene]amino] 2,2,2-trifluoroacetate
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