4-[2-(4-bromophenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoic acid
Formula:C23H20NO5Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[2-(4-bromophenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoic acid is a drug-like molecule.
| MolName | 4-[2-(4-bromophenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoic acid |
| MolecularFormula | C23H20NO5Br |
| Smiles | OC(CCCN(C(C(C(/C=C/c1ccccc1)=O)=C1O)c(cc2)ccc2Br)C1=O)=O |
| InChI | InChI=1S/C23H20BrNO5/c24-17-11-9-16(10-12-17)21-20(18(26)13-8-15-5-2-1-3-6-15)22(29)23(30)25(21)14-4-7-19(27)28/h1-3,5-6,8-13,21,29H,4,7,14H2,(H,27,28)/t21-/m1/s1 |
| InChIK | LBFZZFRJSIPTDL-OAQYLSRUSA-N |
| TotalMolweight | 470.318 |
| Molweight | 470.318 |
| MonoisotopicMass | 469.052485 |
| CLogP | 3.2088 |
| CLogS | -4.007 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 317.6 |
| Relative PSA | 0.21685 |
| PolarSurfaceArea | 94.91 |
| Druglikeness | 1.8403 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | limit! 4-acyl-3-azoline-2-one-3-ol |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - 4-[2-(4-bromophenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoic acid | 2 - 4-[2-(4-bromophenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoic acid
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