4-nitro-N-[(Z)-[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]methylideneamino]aniline
Formula:C18H12N3O4F3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
4-nitro-N-[(Z)-[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]methylideneamino]aniline is not a drug-like molecule.
| MolName | 4-nitro-N-[(Z)-[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]methylideneamino]aniline |
| MolecularFormula | C18H12N3O4F3 |
| Smiles | [O-][N+](c(cc1)ccc1N/N=C\c1ccc(-c(cccc2)c2OC(F)(F)F)o1)=O |
| InChI | InChI=1S/C18H12F3N3O4/c19-18(20,21)28-17-4-2-1-3-15(17)16-10-9-14(27-16)11-22-23-12-5-7-13(8-6-12)24(25)26/h1-11,23H |
| InChIK | MJUSECULSGRTPX-UHFFFAOYSA-N |
| TotalMolweight | 391.304 |
| Molweight | 391.304 |
| MonoisotopicMass | 391.077991 |
| CLogP | 5.9572 |
| CLogS | -6.092 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 281.82 |
| Relative PSA | 0.275 |
| PolarSurfaceArea | 92.58 |
| Druglikeness | -8.7751 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.60714 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 4-nitro-N-[(Z)-[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]methylideneamino]aniline | 2 - 4-nitro-N-[(Z)-[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]methylideneamino]aniline
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off