(Z)-3-methyl-4-phenylbut-2-enoic acid
Formula:C11H12O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(Z)-3-methyl-4-phenylbut-2-enoic acid is a drug-like molecule.
| MolName | (Z)-3-methyl-4-phenylbut-2-enoic acid |
| MolecularFormula | C11H12O2 |
| Smiles | C/C(/Cc1ccccc1)=C/C(O)=O |
| InChI | InChI=1S/C11H12O2/c1-9(8-11(12)13)7-10-5-3-2-4-6-10/h2-6,8H,7H2,1H3,(H,12,13) |
| InChIK | JUHFTROMPGJNSA-UHFFFAOYSA-N |
| TotalMolweight | 176.214 |
| Molweight | 176.214 |
| MonoisotopicMass | 176.08373 |
| CLogP | 2.4058 |
| CLogS | -2.03 |
| H Acceptors | 2 |
| H Donors | 1 |
| TotalSurfaceArea | 148.09 |
| Relative PSA | 0.17651 |
| PolarSurfaceArea | 37.3 |
| Druglikeness | -2.2735 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.69231 |
| Fragments | 1 |
| Non HAtoms | 13 |
| NonCHAtoms | 2 |
| Electronegative Atoms | 2 |
| Rotatable Bond | 3 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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