2-phenylethyl (E)-3-(2,4,5-trihydroxyphenyl)prop-2-enoate
Formula:C17H16O5
Mutagenic:none
Tumorigenic:low
Reproductive Effective:none
2-phenylethyl (E)-3-(2,4,5-trihydroxyphenyl)prop-2-enoate is a drug-like molecule.
| MolName | 2-phenylethyl (E)-3-(2,4,5-trihydroxyphenyl)prop-2-enoate |
| MolecularFormula | C17H16O5 |
| Smiles | Oc(cc1O)c(/C=C/C(OCCc2ccccc2)=O)cc1O |
| InChI | InChI=1S/C17H16O5/c18-14-11-16(20)15(19)10-13(14)6-7-17(21)22-9-8-12-4-2-1-3-5-12/h1-7,10-11,18-20H,8-9H2 |
| InChIK | QJEKLVWUQDJCQE-UHFFFAOYSA-N |
| TotalMolweight | 300.309 |
| Molweight | 300.309 |
| MonoisotopicMass | 300.099775 |
| CLogP | 2.7129 |
| CLogS | -2.674 |
| H Acceptors | 5 |
| H Donors | 3 |
| TotalSurfaceArea | 233.84 |
| Relative PSA | 0.26659 |
| PolarSurfaceArea | 86.99 |
| Druglikeness | -3.2441 |
| Mutagenic | none |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | |
| Shape Index | 0.68182 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| StereoCon |
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1 - 2-phenylethyl (E)-3-(2,4,5-trihydroxyphenyl)prop-2-enoate | 2 - 2-phenylethyl (E)-3-(2,4,5-trihydroxyphenyl)prop-2-enoate
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