(E)-3-[3-[(E)-2-carboxylatoethenyl]phenyl]prop-2-enoate
Formula:C12H8O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-[3-[(E)-2-carboxylatoethenyl]phenyl]prop-2-enoate is a drug-like molecule.
| MolName | (E)-3-[3-[(E)-2-carboxylatoethenyl]phenyl]prop-2-enoate |
| MolecularFormula | C12H8O4 |
| Smiles | [O-]C(/C=C/c1cccc(/C=C/C([O-])=O)c1)=O |
| InChI | InChI=1S/C12H10O4/c13-11(14)6-4-9-2-1-3-10(8-9)5-7-12(15)16/h1-8H,(H,13,14)(H,15,16)/p-2 |
| InChIK | KRXUBZPHAPGHPE-UHFFFAOYSA-L |
| TotalMolweight | 216.192 |
| Molweight | 216.192 |
| MonoisotopicMass | 216.04226 |
| CLogP | -2.8638 |
| CLogS | -2.382 |
| H Acceptors | 4 |
| TotalSurfaceArea | 176.82 |
| Relative PSA | 0.30901 |
| PolarSurfaceArea | 80.26 |
| Druglikeness | -0.65021 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.6875 |
| Fragments | 1 |
| Non HAtoms | 16 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 4 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 2 |
| Symmetricatoms | 7 |
| AcidicOxygens | 2 |
| StereoCon |
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