(E)-3-[1-(4-iodophenyl)pyrrol-2-yl]prop-2-enoic acid
Formula:C13H10NO2I
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-[1-(4-iodophenyl)pyrrol-2-yl]prop-2-enoic acid is a drug-like molecule.
| MolName | (E)-3-[1-(4-iodophenyl)pyrrol-2-yl]prop-2-enoic acid |
| MolecularFormula | C13H10NO2I |
| Smiles | OC(/C=C/c1cccn1-c(cc1)ccc1I)=O |
| InChI | InChI=1S/C13H10INO2/c14-10-3-5-12(6-4-10)15-9-1-2-11(15)7-8-13(16)17/h1-9H,(H,16,17) |
| InChIK | CAEFSQWFHAEUBT-UHFFFAOYSA-N |
| TotalMolweight | 339.127 |
| Molweight | 339.127 |
| MonoisotopicMass | 338.975627 |
| CLogP | 2.1499 |
| CLogS | -5.352 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 199.1 |
| Relative PSA | 0.1658 |
| PolarSurfaceArea | 42.23 |
| Druglikeness | 2.8614 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.64706 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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