4-[(3E)-2-(4-bromophenyl)-3-[hydroxy-(4-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid
Formula:C21H17N2O7Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
4-[(3E)-2-(4-bromophenyl)-3-[hydroxy-(4-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid is a drug-like molecule.
| MolName | 4-[(3E)-2-(4-bromophenyl)-3-[hydroxy-(4-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid |
| MolecularFormula | C21H17N2O7Br |
| Smiles | [O-][N+](c(cc1)ccc1/C(/O)=C(/C(c(cc1)ccc1Br)N(CCCC(O)=O)C1=O)\C1=O)=O |
| InChI | InChI=1S/C21H17BrN2O7/c22-14-7-3-12(4-8-14)18-17(19(27)13-5-9-15(10-6-13)24(30)31)20(28)21(29)23(18)11-1-2-16(25)26/h3-10,18,27H,1-2,11H2,(H,25,26)/t18-/m1/s1 |
| InChIK | ZKWODYIIHTYNCS-GOSISDBHSA-N |
| TotalMolweight | 489.277 |
| Molweight | 489.277 |
| MonoisotopicMass | 488.021914 |
| CLogP | 1.7815 |
| CLogS | -3.757 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 314.77 |
| Relative PSA | 0.31544 |
| PolarSurfaceArea | 140.73 |
| Druglikeness | -7.2542 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.48387 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 2 |
| StereoCon | racemate |
Click to Load Molecule:
1 - 4-[(3E)-2-(4-bromophenyl)-3-[hydroxy-(4-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid | 2 - 4-[(3E)-2-(4-bromophenyl)-3-[hydroxy-(4-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off