3-[2-(2-chlorophenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]benzoic acid
Formula:C26H18NO5Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[2-(2-chlorophenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]benzoic acid is a drug-like molecule.
| MolName | 3-[2-(2-chlorophenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]benzoic acid |
| MolecularFormula | C26H18NO5Cl |
| Smiles | OC(c1cccc(N(C(C(C(/C=C/c2ccccc2)=O)=C2O)c(cccc3)c3Cl)C2=O)c1)=O |
| InChI | InChI=1S/C26H18ClNO5/c27-20-12-5-4-11-19(20)23-22(21(29)14-13-16-7-2-1-3-8-16)24(30)25(31)28(23)18-10-6-9-17(15-18)26(32)33/h1-15,23,30H,(H,32,33)/t23-/m1/s1 |
| InChIK | OCNIGDYFRLSKGD-HSZRJFAPSA-N |
| TotalMolweight | 459.884 |
| Molweight | 459.884 |
| MonoisotopicMass | 459.087351 |
| CLogP | 4.0311 |
| CLogS | -5.452 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 332.87 |
| Relative PSA | 0.2069 |
| PolarSurfaceArea | 94.91 |
| Druglikeness | 3.3036 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | limit! 4-acyl-3-azoline-2-one-3-ol |
| Shape Index | 0.45455 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - 3-[2-(2-chlorophenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]benzoic acid | 2 - 3-[2-(2-chlorophenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]benzoic acid
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