4-[[4-bromo-2-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid
Formula:C18H13N2O5Br
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
4-[[4-bromo-2-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid is a drug-like molecule.
| MolName | 4-[[4-bromo-2-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid |
| MolecularFormula | C18H13N2O5Br |
| Smiles | OC(c1ccc(COc(cc2)c(/C=C(\C(N3)=O)/NC3=O)cc2Br)cc1)=O |
| InChI | InChI=1S/C18H13BrN2O5/c19-13-5-6-15(12(7-13)8-14-16(22)21-18(25)20-14)26-9-10-1-3-11(4-2-10)17(23)24/h1-8H,9H2,(H,23,24)(H2,20,21,22,25) |
| InChIK | QHVWNLRXGXIUNV-UHFFFAOYSA-N |
| TotalMolweight | 417.214 |
| Molweight | 417.214 |
| MonoisotopicMass | 416.000784 |
| CLogP | 2.4267 |
| CLogS | -4.924 |
| H Acceptors | 7 |
| H Donors | 3 |
| TotalSurfaceArea | 269.14 |
| Relative PSA | 0.31634 |
| PolarSurfaceArea | 104.73 |
| Druglikeness | 1.1461 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | limit! 5-methylene-imidazolidine-2,4-dione |
| Shape Index | 0.57692 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-[[4-bromo-2-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid | 2 - 4-[[4-bromo-2-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid
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