2-cyanoethyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Formula:C12H11NO3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-cyanoethyl (E)-3-(4-hydroxyphenyl)prop-2-enoate is a drug-like molecule.
| MolName | 2-cyanoethyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| MolecularFormula | C12H11NO3 |
| Smiles | N#CCCOC(/C=C/c(cc1)ccc1O)=O |
| InChI | InChI=1S/C12H11NO3/c13-8-1-9-16-12(15)7-4-10-2-5-11(14)6-3-10/h2-7,14H,1,9H2 |
| InChIK | OXZCLLCKJNXOBU-UHFFFAOYSA-N |
| TotalMolweight | 217.223 |
| Molweight | 217.223 |
| MonoisotopicMass | 217.073894 |
| CLogP | 1.6624 |
| CLogS | -2.549 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 183.09 |
| Relative PSA | 0.27145 |
| PolarSurfaceArea | 70.32 |
| Druglikeness | -10.293 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.8125 |
| Fragments | 1 |
| Non HAtoms | 16 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 5 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| StereoCon |
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