N-[(Z)-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide
Formula:C27H19N3O4BrF3
Mutagenic:low
Tumorigenic:high
Reproductive Effective:none
N-[(Z)-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide is not a drug-like molecule.
| MolName | N-[(Z)-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide |
| MolecularFormula | C27H19N3O4BrF3 |
| Smiles | [O-][N+](c1c(CC(N/N=C\c(cc2)cc(Br)c2OCc2cccc3ccccc23)=O)ccc(C(F)(F)F)c1)=O |
| InChI | InChI=1S/C27H19BrF3N3O4/c28-23-12-17(8-11-25(23)38-16-20-6-3-5-18-4-1-2-7-22(18)20)15-32-33-26(35)13-19-9-10-21(27(29,30)31)14-24(19)34(36)37/h1-12,14-15H,13,16H2,(H,33,35) |
| InChIK | BPQDOGVOQMEROH-UHFFFAOYSA-N |
| TotalMolweight | 586.363 |
| Molweight | 586.363 |
| MonoisotopicMass | 585.051102 |
| CLogP | 6.3941 |
| CLogS | -8.705 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 390.63 |
| Relative PSA | 0.19566 |
| PolarSurfaceArea | 96.51 |
| Druglikeness | -10.069 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.57895 |
| Fragments | 1 |
| Non HAtoms | 38 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 9 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide | 2 - N-[(Z)-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide
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