4-[(3E)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid
Formula:C24H16NO5Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
4-[(3E)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid is a drug-like molecule.
| MolName | 4-[(3E)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid |
| MolecularFormula | C24H16NO5Cl |
| Smiles | O/C(/c1ccccc1)=C(\C(c(cc1)ccc1Cl)N(C1=O)c(cc2)ccc2C(O)=O)/C1=O |
| InChI | InChI=1S/C24H16ClNO5/c25-17-10-6-14(7-11-17)20-19(21(27)15-4-2-1-3-5-15)22(28)23(29)26(20)18-12-8-16(9-13-18)24(30)31/h1-13,20,27H,(H,30,31)/t20-/m1/s1 |
| InChIK | RDFPBYGGUWXOJN-HXUWFJFHSA-N |
| TotalMolweight | 433.846 |
| Molweight | 433.846 |
| MonoisotopicMass | 433.071701 |
| CLogP | 3.5254 |
| CLogS | -4.742 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 306.37 |
| Relative PSA | 0.22479 |
| PolarSurfaceArea | 94.91 |
| Druglikeness | -0.72977 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.45161 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 6 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - 4-[(3E)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid | 2 - 4-[(3E)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off