(E)-6-(3-hydroxyphenyl)-4-oxohex-5-enoic acid
Formula:C12H12O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-6-(3-hydroxyphenyl)-4-oxohex-5-enoic acid is a drug-like molecule.
| MolName | (E)-6-(3-hydroxyphenyl)-4-oxohex-5-enoic acid |
| MolecularFormula | C12H12O4 |
| Smiles | OC(CCC(/C=C/c1cc(O)ccc1)=O)=O |
| InChI | InChI=1S/C12H12O4/c13-10(6-7-12(15)16)5-4-9-2-1-3-11(14)8-9/h1-5,8,14H,6-7H2,(H,15,16) |
| InChIK | GLMJCZRYNBUAKE-UHFFFAOYSA-N |
| TotalMolweight | 220.223 |
| Molweight | 220.223 |
| MonoisotopicMass | 220.07356 |
| CLogP | 1.4384 |
| CLogS | -2.165 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 175.48 |
| Relative PSA | 0.29793 |
| PolarSurfaceArea | 74.6 |
| Druglikeness | -0.72897 |
| 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 | 5 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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