4-hydroxy-2-(4-nitrophenyl)-1-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
Formula:C25H18N2O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-hydroxy-2-(4-nitrophenyl)-1-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is a drug-like molecule.
| MolName | 4-hydroxy-2-(4-nitrophenyl)-1-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one |
| MolecularFormula | C25H18N2O5 |
| Smiles | [O-][N+](c1ccc(C(C(C(/C=C/c2ccccc2)=O)=C(C2=O)O)N2c2ccccc2)cc1)=O |
| InChI | InChI=1S/C25H18N2O5/c28-21(16-11-17-7-3-1-4-8-17)22-23(18-12-14-20(15-13-18)27(31)32)26(25(30)24(22)29)19-9-5-2-6-10-19/h1-16,23,29H/t23-/m1/s1 |
| InChIK | ZYLPLWWVPSYZQK-HSZRJFAPSA-N |
| TotalMolweight | 426.427 |
| Molweight | 426.427 |
| MonoisotopicMass | 426.121573 |
| CLogP | 3.0184 |
| CLogS | -5.163 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 317.02 |
| Relative PSA | 0.23074 |
| PolarSurfaceArea | 103.43 |
| Druglikeness | -1.6593 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; limit! 4-acyl-3-azoline-2-one-3-ol |
| Shape Index | 0.46875 |
| Fragments | 1 |
| Non HAtoms | 32 |
| 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 | 6 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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