(E)-3-(4-bromo-2-nitrophenyl)prop-2-enal
Formula:C9H6NO3Br
Mutagenic:low
Tumorigenic:high
Reproductive Effective:none
(E)-3-(4-bromo-2-nitrophenyl)prop-2-enal is a drug-like molecule.
| MolName | (E)-3-(4-bromo-2-nitrophenyl)prop-2-enal |
| MolecularFormula | C9H6NO3Br |
| Smiles | [O-][N+](c1c(/C=C/C=O)ccc(Br)c1)=O |
| InChI | InChI=1S/C9H6BrNO3/c10-8-4-3-7(2-1-5-12)9(6-8)11(13)14/h1-6H |
| InChIK | FBWJLOVQMUCMDU-UHFFFAOYSA-N |
| TotalMolweight | 256.055 |
| Molweight | 256.055 |
| MonoisotopicMass | 254.953105 |
| CLogP | 1.4148 |
| CLogS | -3.526 |
| H Acceptors | 4 |
| TotalSurfaceArea | 161.6 |
| Relative PSA | 0.26894 |
| PolarSurfaceArea | 62.89 |
| Druglikeness | -12.364 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.64286 |
| Fragments | 1 |
| Non HAtoms | 14 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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