3-[2-[(E)-[1-[2-(4-chloroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid
Formula:C23H17N4O5Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[2-[(E)-[1-[2-(4-chloroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid is a drug-like molecule.
| MolName | 3-[2-[(E)-[1-[2-(4-chloroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid |
| MolecularFormula | C23H17N4O5Cl |
| Smiles | OC(c1cccc(-n2c(/C=C(\C(N3CC(Nc(cc4)ccc4Cl)=O)=O)/NC3=O)ccc2)c1)=O |
| InChI | InChI=1S/C23H17ClN4O5/c24-15-6-8-16(9-7-15)25-20(29)13-28-21(30)19(26-23(28)33)12-18-5-2-10-27(18)17-4-1-3-14(11-17)22(31)32/h1-12H,13H2,(H,25,29)(H,26,33)(H,31,32) |
| InChIK | LPIQIOIXZDNEHN-UHFFFAOYSA-N |
| TotalMolweight | 464.864 |
| Molweight | 464.864 |
| MonoisotopicMass | 464.088748 |
| CLogP | 2.2436 |
| CLogS | -6.734 |
| H Acceptors | 9 |
| H Donors | 3 |
| TotalSurfaceArea | 332.94 |
| Relative PSA | 0.29615 |
| PolarSurfaceArea | 120.74 |
| Druglikeness | 5.4092 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | limit! 5-methylene-imidazolidine-2,4-dione |
| Shape Index | 0.57576 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 3 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 3-[2-[(E)-[1-[2-(4-chloroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid | 2 - 3-[2-[(E)-[1-[2-(4-chloroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid
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