(E)-4-(4-cyclohexylphenyl)-4-oxobut-2-enoic acid
Formula:C16H18O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-4-(4-cyclohexylphenyl)-4-oxobut-2-enoic acid is a drug-like molecule.
| MolName | (E)-4-(4-cyclohexylphenyl)-4-oxobut-2-enoic acid |
| MolecularFormula | C16H18O3 |
| Smiles | OC(/C=C/C(c1ccc(C2CCCCC2)cc1)=O)=O |
| InChI | InChI=1S/C16H18O3/c17-15(10-11-16(18)19)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h6-12H,1-5H2,(H,18,19) |
| InChIK | YJJOPFUDTMESJU-UHFFFAOYSA-N |
| TotalMolweight | 258.316 |
| Molweight | 258.316 |
| MonoisotopicMass | 258.125595 |
| CLogP | 3.0479 |
| CLogS | -3.854 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 209.41 |
| Relative PSA | 0.1871 |
| PolarSurfaceArea | 54.37 |
| Druglikeness | -2.9895 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.68421 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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