2-(4-bromonaphthalen-1-yl)-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide
Formula:C21H16N3O3Br
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
2-(4-bromonaphthalen-1-yl)-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide is a drug-like molecule.
| MolName | 2-(4-bromonaphthalen-1-yl)-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide |
| MolecularFormula | C21H16N3O3Br |
| Smiles | [O-][N+](c1c(/C=C/C=N\NC(Cc(c2ccccc22)ccc2Br)=O)cccc1)=O |
| InChI | InChI=1S/C21H16BrN3O3/c22-19-12-11-16(17-8-2-3-9-18(17)19)14-21(26)24-23-13-5-7-15-6-1-4-10-20(15)25(27)28/h1-13H,14H2,(H,24,26) |
| InChIK | ACBKGAWVUFWMNY-UHFFFAOYSA-N |
| TotalMolweight | 438.28 |
| Molweight | 438.28 |
| MonoisotopicMass | 437.037503 |
| CLogP | 4.216 |
| CLogS | -6.878 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 304.15 |
| Relative PSA | 0.21841 |
| PolarSurfaceArea | 87.28 |
| Druglikeness | -2.514 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-(4-bromonaphthalen-1-yl)-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide | 2 - 2-(4-bromonaphthalen-1-yl)-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide
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