3-phenylpropyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Formula:C18H18O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-phenylpropyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is a drug-like molecule.
| MolName | 3-phenylpropyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| MolecularFormula | C18H18O4 |
| Smiles | Oc(ccc(/C=C/C(OCCCc1ccccc1)=O)c1)c1O |
| InChI | InChI=1S/C18H18O4/c19-16-10-8-15(13-17(16)20)9-11-18(21)22-12-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-11,13,19-20H,4,7,12H2 |
| InChIK | RUTDTHOYUUOTNF-UHFFFAOYSA-N |
| TotalMolweight | 298.337 |
| Molweight | 298.337 |
| MonoisotopicMass | 298.12051 |
| CLogP | 3.513 |
| CLogS | -3.24 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 241.25 |
| Relative PSA | 0.2041 |
| PolarSurfaceArea | 66.76 |
| Druglikeness | -7.9341 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.72727 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 7 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| StereoCon |
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