(E)-2,5-diphenylpent-2-en-4-ynoic acid
Formula:C17H12O2
Mutagenic:none
Tumorigenic:low
Reproductive Effective:none
(E)-2,5-diphenylpent-2-en-4-ynoic acid is a drug-like molecule.
| MolName | (E)-2,5-diphenylpent-2-en-4-ynoic acid |
| MolecularFormula | C17H12O2 |
| Smiles | OC(/C(/c1ccccc1)=C/C#Cc1ccccc1)=O |
| InChI | InChI=1S/C17H12O2/c18-17(19)16(15-11-5-2-6-12-15)13-7-10-14-8-3-1-4-9-14/h1-6,8-9,11-13H,(H,18,19) |
| InChIK | GLKLHWTUUWAAJE-UHFFFAOYSA-N |
| TotalMolweight | 248.28 |
| Molweight | 248.28 |
| MonoisotopicMass | 248.08373 |
| CLogP | 3.398 |
| CLogS | -3.655 |
| H Acceptors | 2 |
| H Donors | 1 |
| TotalSurfaceArea | 211.63 |
| Relative PSA | 0.12352 |
| PolarSurfaceArea | 37.3 |
| Druglikeness | -3.4458 |
| Mutagenic | none |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.63158 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 2 |
| Electronegative Atoms | 2 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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