3-[4-hydroxy-5-oxo-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]benzoic acid
Formula:C26H19NO5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[4-hydroxy-5-oxo-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]benzoic acid is a drug-like molecule.
| MolName | 3-[4-hydroxy-5-oxo-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]benzoic acid |
| MolecularFormula | C26H19NO5 |
| Smiles | OC(c1cccc(N(C(C(C(/C=C/c2ccccc2)=O)=C2O)c3ccccc3)C2=O)c1)=O |
| InChI | InChI=1S/C26H19NO5/c28-21(15-14-17-8-3-1-4-9-17)22-23(18-10-5-2-6-11-18)27(25(30)24(22)29)20-13-7-12-19(16-20)26(31)32/h1-16,23,29H,(H,31,32)/t23-/m0/s1 |
| InChIK | SUZNQNRXMHUOAS-QHCPKHFHSA-N |
| TotalMolweight | 425.439 |
| Molweight | 425.439 |
| MonoisotopicMass | 425.126324 |
| CLogP | 3.4251 |
| CLogS | -4.716 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 317.45 |
| Relative PSA | 0.21695 |
| PolarSurfaceArea | 94.91 |
| Druglikeness | 3.239 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | limit! 4-acyl-3-azoline-2-one-3-ol |
| Shape Index | 0.46875 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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