N-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-2-(2-nitrophenoxy)acetamide
Formula:C17H14N3O4Br
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
N-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-2-(2-nitrophenoxy)acetamide is a drug-like molecule.
| MolName | N-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-2-(2-nitrophenoxy)acetamide |
| MolecularFormula | C17H14N3O4Br |
| Smiles | [O-][N+](c(cccc1)c1OCC(N/N=C\C(\Br)=C\c1ccccc1)=O)=O |
| InChI | InChI=1S/C17H14BrN3O4/c18-14(10-13-6-2-1-3-7-13)11-19-20-17(22)12-25-16-9-5-4-8-15(16)21(23)24/h1-11H,12H2,(H,20,22) |
| InChIK | UKXWHLNYZJNBDV-UHFFFAOYSA-N |
| TotalMolweight | 404.219 |
| Molweight | 404.219 |
| MonoisotopicMass | 403.016768 |
| CLogP | 2.4658 |
| CLogS | -5.086 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 277.76 |
| Relative PSA | 0.27517 |
| PolarSurfaceArea | 96.51 |
| Druglikeness | -5.9771 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.64 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 7 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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