3-[(E)-2-phenylethenyl]benzoic acid
Formula:C15H12O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[(E)-2-phenylethenyl]benzoic acid is a drug-like molecule.
| MolName | 3-[(E)-2-phenylethenyl]benzoic acid |
| MolecularFormula | C15H12O2 |
| Smiles | OC(c1cc(/C=C/c2ccccc2)ccc1)=O |
| InChI | InChI=1S/C15H12O2/c16-15(17)14-8-4-7-13(11-14)10-9-12-5-2-1-3-6-12/h1-11H,(H,16,17) |
| InChIK | RHKYEHRKNBWIDK-UHFFFAOYSA-N |
| TotalMolweight | 224.258 |
| Molweight | 224.258 |
| MonoisotopicMass | 224.08373 |
| CLogP | 3.3517 |
| CLogS | -3.765 |
| H Acceptors | 2 |
| H Donors | 1 |
| TotalSurfaceArea | 183.62 |
| Relative PSA | 0.14236 |
| PolarSurfaceArea | 37.3 |
| Druglikeness | -1.4469 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.64706 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 2 |
| Electronegative Atoms | 2 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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