2-(4-bromo-2-nitrophenoxy)-N-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide
Formula:C20H13N3O5BrF3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
2-(4-bromo-2-nitrophenoxy)-N-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide is not a drug-like molecule.
| MolName | 2-(4-bromo-2-nitrophenoxy)-N-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide |
| MolecularFormula | C20H13N3O5BrF3 |
| Smiles | [O-][N+](c(cc(cc1)Br)c1OCC(N/N=C\c1ccc(-c2cc(C(F)(F)F)ccc2)o1)=O)=O |
| InChI | InChI=1S/C20H13BrF3N3O5/c21-14-4-6-18(16(9-14)27(29)30)31-11-19(28)26-25-10-15-5-7-17(32-15)12-2-1-3-13(8-12)20(22,23)24/h1-10H,11H2,(H,26,28) |
| InChIK | PQGZXXTUSMAJIU-UHFFFAOYSA-N |
| TotalMolweight | 512.237 |
| Molweight | 512.237 |
| MonoisotopicMass | 510.999067 |
| CLogP | 4.3673 |
| CLogS | -7.033 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 331.96 |
| Relative PSA | 0.27274 |
| PolarSurfaceArea | 109.65 |
| Druglikeness | -7.6405 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.59375 |
| Fragments | 1 |
| Non HAtoms | 32 |
| 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 | 1 |
| StereoCon |
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1 - 2-(4-bromo-2-nitrophenoxy)-N-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide | 2 - 2-(4-bromo-2-nitrophenoxy)-N-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide
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