4-[4-hydroxy-2-(3-nitrophenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoic acid
Formula:C23H20N2O7
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[4-hydroxy-2-(3-nitrophenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoic acid is a drug-like molecule.
| MolName | 4-[4-hydroxy-2-(3-nitrophenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoic acid |
| MolecularFormula | C23H20N2O7 |
| Smiles | [O-][N+](c1cc(C(C(C(/C=C/c2ccccc2)=O)=C2O)N(CCCC(O)=O)C2=O)ccc1)=O |
| InChI | InChI=1S/C23H20N2O7/c26-18(12-11-15-6-2-1-3-7-15)20-21(16-8-4-9-17(14-16)25(31)32)24(23(30)22(20)29)13-5-10-19(27)28/h1-4,6-9,11-12,14,21,29H,5,10,13H2,(H,27,28)/t21-/m1/s1 |
| InChIK | NZIYXVYXGVUCJH-OAQYLSRUSA-N |
| TotalMolweight | 436.419 |
| Molweight | 436.419 |
| MonoisotopicMass | 436.127053 |
| CLogP | 1.562 |
| CLogS | -3.633 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 322.64 |
| Relative PSA | 0.30774 |
| PolarSurfaceArea | 140.73 |
| Druglikeness | -1.3459 |
| 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 | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 9 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 2 |
| StereoCon | racemate |
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1 - 4-[4-hydroxy-2-(3-nitrophenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoic acid | 2 - 4-[4-hydroxy-2-(3-nitrophenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoic acid
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