4-hydroxy-1-(2-hydroxyethyl)-2-(3-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
Formula:C21H18N2O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-hydroxy-1-(2-hydroxyethyl)-2-(3-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is a drug-like molecule.
| MolName | 4-hydroxy-1-(2-hydroxyethyl)-2-(3-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one |
| MolecularFormula | C21H18N2O6 |
| Smiles | [O-][N+](c1cc(C(C(C(/C=C/c2ccccc2)=O)=C2O)N(CCO)C2=O)ccc1)=O |
| InChI | InChI=1S/C21H18N2O6/c24-12-11-22-19(15-7-4-8-16(13-15)23(28)29)18(20(26)21(22)27)17(25)10-9-14-5-2-1-3-6-14/h1-10,13,19,24,26H,11-12H2/t19-/m1/s1 |
| InChIK | VHNUBVMIJKXRFR-LJQANCHMSA-N |
| TotalMolweight | 394.382 |
| Molweight | 394.382 |
| MonoisotopicMass | 394.116488 |
| CLogP | 1.0028 |
| CLogS | -3.111 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 291.13 |
| Relative PSA | 0.29626 |
| PolarSurfaceArea | 123.66 |
| Druglikeness | -0.35012 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; limit! 4-acyl-3-azoline-2-one-3-ol |
| Shape Index | 0.48276 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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