2-[(E)-3-(4-bromophenyl)prop-2-enoyl]indene-1,3-dione
Formula:C18H11O3Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
2-[(E)-3-(4-bromophenyl)prop-2-enoyl]indene-1,3-dione is a drug-like molecule.
| MolName | 2-[(E)-3-(4-bromophenyl)prop-2-enoyl]indene-1,3-dione |
| MolecularFormula | C18H11O3Br |
| Smiles | O=C(C(C(c1c2cccc1)=O)C2=O)/C=C/c(cc1)ccc1Br |
| InChI | InChI=1S/C18H11BrO3/c19-12-8-5-11(6-9-12)7-10-15(20)16-17(21)13-3-1-2-4-14(13)18(16)22/h1-10,16H |
| InChIK | JAVQJOTUCCJDGD-UHFFFAOYSA-N |
| TotalMolweight | 355.186 |
| Molweight | 355.186 |
| MonoisotopicMass | 353.989156 |
| CLogP | 3.5417 |
| CLogS | -5.256 |
| H Acceptors | 3 |
| TotalSurfaceArea | 230.4 |
| Relative PSA | 0.16979 |
| PolarSurfaceArea | 51.21 |
| Druglikeness | -0.74636 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.59091 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 7 |
| StereoCon |
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1 - 2-[(E)-3-(4-bromophenyl)prop-2-enoyl]indene-1,3-dione | 2 - 2-[(E)-3-(4-bromophenyl)prop-2-enoyl]indene-1,3-dione
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