3-hydroxy-2-[(E)-3-(4-iodophenyl)prop-2-enoyl]inden-1-one
Formula:C18H11O3I
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-hydroxy-2-[(E)-3-(4-iodophenyl)prop-2-enoyl]inden-1-one is a drug-like molecule.
| MolName | 3-hydroxy-2-[(E)-3-(4-iodophenyl)prop-2-enoyl]inden-1-one |
| MolecularFormula | C18H11O3I |
| Smiles | OC(c1c2cccc1)=C(C(/C=C/c(cc1)ccc1I)=O)C2=O |
| InChI | InChI=1S/C18H11IO3/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/h1-10,21H |
| InChIK | XBSKSNSLHMLAJW-UHFFFAOYSA-N |
| TotalMolweight | 402.182 |
| Molweight | 402.182 |
| MonoisotopicMass | 401.975293 |
| CLogP | 3.4293 |
| CLogS | -4.889 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 237.07 |
| Relative PSA | 0.16527 |
| PolarSurfaceArea | 54.37 |
| Druglikeness | 1.8961 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| 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 | 2 |
| StereoCon |
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