3-[5-[(Z)-[[2-[2-nitro-4-(trifluoromethyl)phenyl]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
Formula:C21H13N3O6F3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
3-[5-[(Z)-[[2-[2-nitro-4-(trifluoromethyl)phenyl]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate is a drug-like molecule.
| MolName | 3-[5-[(Z)-[[2-[2-nitro-4-(trifluoromethyl)phenyl]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate |
| MolecularFormula | C21H13N3O6F3 |
| Smiles | [O-]C(c1cccc(-c2ccc(/C=N\NC(Cc(ccc(C(F)(F)F)c3)c3[N+]([O-])=O)=O)o2)c1)=O |
| InChI | InChI=1S/C21H14F3N3O6/c22-21(23,24)15-5-4-12(17(10-15)27(31)32)9-19(28)26-25-11-16-6-7-18(33-16)13-2-1-3-14(8-13)20(29)30/h1-8,10-11H,9H2,(H,26,28)(H,29,30)/p-1 |
| InChIK | FTVVZIFESLEGNM-UHFFFAOYSA-M |
| TotalMolweight | 460.343 |
| Molweight | 460.343 |
| MonoisotopicMass | 460.075646 |
| CLogP | 1.4744 |
| CLogS | -6.397 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 328.61 |
| Relative PSA | 0.32823 |
| PolarSurfaceArea | 140.55 |
| Druglikeness | -5.7162 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.57576 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| AcidicOxygens | 2 |
| StereoCon |
Click to Load Molecule:
1 - 3-[5-[(Z)-[[2-[2-nitro-4-(trifluoromethyl)phenyl]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate | 2 - 3-[5-[(Z)-[[2-[2-nitro-4-(trifluoromethyl)phenyl]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off