4-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]benzoic acid
Formula:C22H16O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]benzoic acid is a drug-like molecule.
| MolName | 4-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]benzoic acid |
| MolecularFormula | C22H16O3 |
| Smiles | OC(c1ccc(/C=C/C(c(cc2)ccc2-c2ccccc2)=O)cc1)=O |
| InChI | InChI=1S/C22H16O3/c23-21(15-8-16-6-9-20(10-7-16)22(24)25)19-13-11-18(12-14-19)17-4-2-1-3-5-17/h1-15H,(H,24,25) |
| InChIK | JBOMARBJHOHMPU-UHFFFAOYSA-N |
| TotalMolweight | 328.366 |
| Molweight | 328.366 |
| MonoisotopicMass | 328.109945 |
| CLogP | 4.4481 |
| CLogS | -5.939 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 261.13 |
| Relative PSA | 0.15004 |
| PolarSurfaceArea | 54.37 |
| Druglikeness | 0.034691 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.68 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 1 |
| Symmetricatoms | 6 |
| AcidicOxygens | 1 |
| StereoCon |
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