4-bromo-N-[(Z)-[(E)-3-(2-nitrophenyl)-1-phenylprop-2-enylidene]amino]benzamide
Formula:C22H16N3O3Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-bromo-N-[(Z)-[(E)-3-(2-nitrophenyl)-1-phenylprop-2-enylidene]amino]benzamide is a drug-like molecule.
| MolName | 4-bromo-N-[(Z)-[(E)-3-(2-nitrophenyl)-1-phenylprop-2-enylidene]amino]benzamide |
| MolecularFormula | C22H16N3O3Br |
| Smiles | [O-][N+](c1c(/C=C/C(/c2ccccc2)=N/NC(c(cc2)ccc2Br)=O)cccc1)=O |
| InChI | InChI=1S/C22H16BrN3O3/c23-19-13-10-18(11-14-19)22(27)25-24-20(16-6-2-1-3-7-16)15-12-17-8-4-5-9-21(17)26(28)29/h1-15H,(H,25,27) |
| InChIK | RUZVUGBWXCETST-UHFFFAOYSA-N |
| TotalMolweight | 450.291 |
| Molweight | 450.291 |
| MonoisotopicMass | 449.037503 |
| CLogP | 4.7161 |
| CLogS | -6.915 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 313.76 |
| Relative PSA | 0.21172 |
| PolarSurfaceArea | 87.28 |
| Druglikeness | -3.5535 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone |
| Shape Index | 0.51724 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-bromo-N-[(Z)-[(E)-3-(2-nitrophenyl)-1-phenylprop-2-enylidene]amino]benzamide | 2 - 4-bromo-N-[(Z)-[(E)-3-(2-nitrophenyl)-1-phenylprop-2-enylidene]amino]benzamide
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