(E)-3-(4-hydroxy-3-iodophenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile
Formula:C14H13N2O3I
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(4-hydroxy-3-iodophenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-(4-hydroxy-3-iodophenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile |
| MolecularFormula | C14H13N2O3I |
| Smiles | N#C/C(/C(N1CCOCC1)=O)=C\c(cc1)cc(I)c1O |
| InChI | InChI=1S/C14H13IN2O3/c15-12-8-10(1-2-13(12)18)7-11(9-16)14(19)17-3-5-20-6-4-17/h1-2,7-8,18H,3-6H2 |
| InChIK | GZXMXHTUMIXBSM-UHFFFAOYSA-N |
| TotalMolweight | 384.168 |
| Molweight | 384.168 |
| MonoisotopicMass | 383.997091 |
| CLogP | 1.6065 |
| CLogS | -2.688 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 231.9 |
| Relative PSA | 0.22962 |
| PolarSurfaceArea | 73.56 |
| Druglikeness | -0.1175 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 2 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon |
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