3-nitro-N-[(Z)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]aniline
Formula:C13H6N3O2F5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-nitro-N-[(Z)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]aniline is a drug-like molecule.
| MolName | 3-nitro-N-[(Z)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]aniline |
| MolecularFormula | C13H6N3O2F5 |
| Smiles | [O-][N+](c1cccc(N/N=C\c(c(F)c(c(F)c2F)F)c2F)c1)=O |
| InChI | InChI=1S/C13H6F5N3O2/c14-9-8(10(15)12(17)13(18)11(9)16)5-19-20-6-2-1-3-7(4-6)21(22)23/h1-5,20H |
| InChIK | XLOKTNNSKKEIKK-UHFFFAOYSA-N |
| TotalMolweight | 331.2 |
| Molweight | 331.2 |
| MonoisotopicMass | 331.038017 |
| CLogP | 4.4233 |
| CLogS | -5.179 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 224.66 |
| Relative PSA | 0.23765 |
| PolarSurfaceArea | 70.21 |
| Druglikeness | -4.4721 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde; polyhalo aromatic ring |
| Shape Index | 0.56522 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 3-nitro-N-[(Z)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]aniline | 2 - 3-nitro-N-[(Z)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]aniline
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