(E)-2-benzoyl-3-(3-bromo-4-hydroxy-5-iodophenyl)prop-2-enenitrile
Formula:C16H9NO2BrI
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-benzoyl-3-(3-bromo-4-hydroxy-5-iodophenyl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-benzoyl-3-(3-bromo-4-hydroxy-5-iodophenyl)prop-2-enenitrile |
| MolecularFormula | C16H9NO2BrI |
| Smiles | N#C/C(/C(c1ccccc1)=O)=C\c(cc1Br)cc(I)c1O |
| InChI | InChI=1S/C16H9BrINO2/c17-13-7-10(8-14(18)16(13)21)6-12(9-19)15(20)11-4-2-1-3-5-11/h1-8,21H |
| InChIK | LFSGMRLDALDFMA-UHFFFAOYSA-N |
| TotalMolweight | 454.056 |
| Molweight | 454.056 |
| MonoisotopicMass | 452.886138 |
| CLogP | 3.9724 |
| CLogS | -5.666 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 248.45 |
| Relative PSA | 0.15979 |
| PolarSurfaceArea | 61.09 |
| Druglikeness | -4.9677 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| StereoCon |
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