(Z)-2-bromo-1-(4-nitrophenyl)-3-(4-phenylphenyl)prop-2-en-1-one
Formula:C21H14NO3Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(Z)-2-bromo-1-(4-nitrophenyl)-3-(4-phenylphenyl)prop-2-en-1-one is a drug-like molecule.
| MolName | (Z)-2-bromo-1-(4-nitrophenyl)-3-(4-phenylphenyl)prop-2-en-1-one |
| MolecularFormula | C21H14NO3Br |
| Smiles | [O-][N+](c(cc1)ccc1C(/C(/Br)=C/c(cc1)ccc1-c1ccccc1)=O)=O |
| InChI | InChI=1S/C21H14BrNO3/c22-20(21(24)18-10-12-19(13-11-18)23(25)26)14-15-6-8-17(9-7-15)16-4-2-1-3-5-16/h1-14H |
| InChIK | CAGMAWNIEPXDJO-UHFFFAOYSA-N |
| TotalMolweight | 408.25 |
| Molweight | 408.25 |
| MonoisotopicMass | 407.015705 |
| CLogP | 4.634 |
| CLogS | -7.219 |
| H Acceptors | 4 |
| TotalSurfaceArea | 277.54 |
| Relative PSA | 0.15659 |
| PolarSurfaceArea | 62.89 |
| Druglikeness | -13.349 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; 2-halo-enone |
| Shape Index | 0.65385 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 1 |
| Symmetricatoms | 6 |
| AcidicOxygens | 1 |
| StereoCon |
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