2-nitro-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-4-(trifluoromethyl)aniline
Formula:C18H11N4O5F3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
2-nitro-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-4-(trifluoromethyl)aniline is a drug-like molecule.
| MolName | 2-nitro-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-4-(trifluoromethyl)aniline |
| MolecularFormula | C18H11N4O5F3 |
| Smiles | [O-][N+](c(cc1)ccc1-c1ccc(/C=N\Nc(ccc(C(F)(F)F)c2)c2[N+]([O-])=O)o1)=O |
| InChI | InChI=1S/C18H11F3N4O5/c19-18(20,21)12-3-7-15(16(9-12)25(28)29)23-22-10-14-6-8-17(30-14)11-1-4-13(5-2-11)24(26)27/h1-10,23H |
| InChIK | SKTNRORUOKHXMG-UHFFFAOYSA-N |
| TotalMolweight | 420.302 |
| Molweight | 420.302 |
| MonoisotopicMass | 420.068155 |
| CLogP | 4.7849 |
| CLogS | -6.307 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 295.49 |
| Relative PSA | 0.33138 |
| PolarSurfaceArea | 129.17 |
| Druglikeness | -7.9651 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 2-nitro-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-4-(trifluoromethyl)aniline | 2 - 2-nitro-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-4-(trifluoromethyl)aniline
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