3-[(E)-2-carboxylatoethenyl]benzoate
Formula:C10H6O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[(E)-2-carboxylatoethenyl]benzoate is a drug-like molecule.
| MolName | 3-[(E)-2-carboxylatoethenyl]benzoate |
| MolecularFormula | C10H6O4 |
| Smiles | [O-]C(/C=C/c1cccc(C([O-])=O)c1)=O |
| InChI | InChI=1S/C10H8O4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h1-6H,(H,11,12)(H,13,14)/p-2 |
| InChIK | KLWPBEWWHJTYDC-UHFFFAOYSA-L |
| TotalMolweight | 190.154 |
| Molweight | 190.154 |
| MonoisotopicMass | 190.02661 |
| CLogP | -3.193 |
| CLogS | -2.012 |
| H Acceptors | 4 |
| TotalSurfaceArea | 150.32 |
| Relative PSA | 0.36349 |
| PolarSurfaceArea | 80.26 |
| Druglikeness | -0.65021 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.64286 |
| Fragments | 1 |
| Non HAtoms | 14 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 3 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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