(E)-3-(5-bromothiophen-2-yl)-1-(4-nitrophenyl)prop-2-en-1-one
Formula:C13H8NO3BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(5-bromothiophen-2-yl)-1-(4-nitrophenyl)prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-3-(5-bromothiophen-2-yl)-1-(4-nitrophenyl)prop-2-en-1-one |
| MolecularFormula | C13H8NO3BrS |
| Smiles | [O-][N+](c(cc1)ccc1C(/C=C/c(s1)ccc1Br)=O)=O |
| InChI | InChI=1S/C13H8BrNO3S/c14-13-8-6-11(19-13)5-7-12(16)9-1-3-10(4-2-9)15(17)18/h1-8H |
| InChIK | YIFSQLQSEPJVBE-UHFFFAOYSA-N |
| TotalMolweight | 338.181 |
| Molweight | 338.181 |
| MonoisotopicMass | 336.940825 |
| CLogP | 3.1787 |
| CLogS | -5.161 |
| H Acceptors | 4 |
| TotalSurfaceArea | 215.51 |
| Relative PSA | 0.29613 |
| PolarSurfaceArea | 91.13 |
| Druglikeness | -6.5156 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.68421 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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