4-[2-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid
Formula:C21H14N3O4Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[2-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid is a drug-like molecule.
| MolName | 4-[2-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid |
| MolecularFormula | C21H14N3O4Cl |
| Smiles | OC(c(cc1)ccc1-n1c(/C=C(\C(N2c(cc3)ccc3Cl)=O)/NC2=O)ccc1)=O |
| InChI | InChI=1S/C21H14ClN3O4/c22-14-5-9-16(10-6-14)25-19(26)18(23-21(25)29)12-17-2-1-11-24(17)15-7-3-13(4-8-15)20(27)28/h1-12H,(H,23,29)(H,27,28) |
| InChIK | LGGQLLZWDFVEOL-UHFFFAOYSA-N |
| TotalMolweight | 407.812 |
| Molweight | 407.812 |
| MonoisotopicMass | 407.067284 |
| CLogP | 2.9464 |
| CLogS | -7.305 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 289.97 |
| Relative PSA | 0.25554 |
| PolarSurfaceArea | 91.64 |
| Druglikeness | 3.8107 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | limit! 5-methylene-imidazolidine-2,4-dione |
| Shape Index | 0.58621 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Amides | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-[2-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid | 2 - 4-[2-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid
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