(5E)-3-[(4-bromophenyl)methyl]-5-[(4-hydroxy-3-nitrophenyl)methylidene]imidazolidine-2,4-dione
Formula:C17H12N3O5Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5E)-3-[(4-bromophenyl)methyl]-5-[(4-hydroxy-3-nitrophenyl)methylidene]imidazolidine-2,4-dione is a drug-like molecule.
| MolName | (5E)-3-[(4-bromophenyl)methyl]-5-[(4-hydroxy-3-nitrophenyl)methylidene]imidazolidine-2,4-dione |
| MolecularFormula | C17H12N3O5Br |
| Smiles | [O-][N+](c(cc(/C=C(\C(N1Cc(cc2)ccc2Br)=O)/NC1=O)cc1)c1O)=O |
| InChI | InChI=1S/C17H12BrN3O5/c18-12-4-1-10(2-5-12)9-20-16(23)13(19-17(20)24)7-11-3-6-15(22)14(8-11)21(25)26/h1-8,22H,9H2,(H,19,24) |
| InChIK | KZKOEKRPGBIJBX-UHFFFAOYSA-N |
| TotalMolweight | 418.202 |
| Molweight | 418.202 |
| MonoisotopicMass | 416.996033 |
| CLogP | 1.9972 |
| CLogS | -4.695 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 263.9 |
| Relative PSA | 0.32061 |
| PolarSurfaceArea | 115.46 |
| Druglikeness | -1.9738 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; limit! 5-methylene-imidazolidine-2,4-dione |
| Shape Index | 0.57692 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| 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 - (5E)-3-[(4-bromophenyl)methyl]-5-[(4-hydroxy-3-nitrophenyl)methylidene]imidazolidine-2,4-dione | 2 - (5E)-3-[(4-bromophenyl)methyl]-5-[(4-hydroxy-3-nitrophenyl)methylidene]imidazolidine-2,4-dione
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