2-[4-hydroxy-5-oxo-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]acetic acid
Formula:C21H17NO5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[4-hydroxy-5-oxo-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]acetic acid is a drug-like molecule.
| MolName | 2-[4-hydroxy-5-oxo-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]acetic acid |
| MolecularFormula | C21H17NO5 |
| Smiles | OC(CN(C(C(C(/C=C/c1ccccc1)=O)=C1O)c2ccccc2)C1=O)=O |
| InChI | InChI=1S/C21H17NO5/c23-16(12-11-14-7-3-1-4-8-14)18-19(15-9-5-2-6-10-15)22(13-17(24)25)21(27)20(18)26/h1-12,19,26H,13H2,(H,24,25)/t19-/m0/s1 |
| InChIK | RYRBOMNGXSPTHZ-IBGZPJMESA-N |
| TotalMolweight | 363.368 |
| Molweight | 363.368 |
| MonoisotopicMass | 363.110674 |
| CLogP | 1.5748 |
| CLogS | -2.633 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 271.45 |
| Relative PSA | 0.25371 |
| PolarSurfaceArea | 94.91 |
| Druglikeness | -1.2577 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | limit! 4-acyl-3-azoline-2-one-3-ol |
| Shape Index | 0.48148 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - 2-[4-hydroxy-5-oxo-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]acetic acid | 2 - 2-[4-hydroxy-5-oxo-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]acetic acid
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