3-phenyl-2-[(E)-3-phenylprop-2-enoyl]oxypropanoic acid
Formula:C18H16O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-phenyl-2-[(E)-3-phenylprop-2-enoyl]oxypropanoic acid is a drug-like molecule.
| MolName | 3-phenyl-2-[(E)-3-phenylprop-2-enoyl]oxypropanoic acid |
| MolecularFormula | C18H16O4 |
| Smiles | OC(C(Cc1ccccc1)OC(/C=C/c1ccccc1)=O)=O |
| InChI | InChI=1S/C18H16O4/c19-17(12-11-14-7-3-1-4-8-14)22-16(18(20)21)13-15-9-5-2-6-10-15/h1-12,16H,13H2,(H,20,21)/t16-/m0/s1 |
| InChIK | MDDYHPYEFOAUFO-INIZCTEOSA-N |
| TotalMolweight | 296.321 |
| Molweight | 296.321 |
| MonoisotopicMass | 296.10486 |
| CLogP | 2.833 |
| CLogS | -3.415 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 237.63 |
| Relative PSA | 0.20696 |
| PolarSurfaceArea | 63.6 |
| Druglikeness | -3.8118 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.63636 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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