(5E)-3-[(4-bromophenyl)methyl]-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]imidazolidine-2,4-dione
Formula:C21H14N3O5Br
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(5E)-3-[(4-bromophenyl)methyl]-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]imidazolidine-2,4-dione is a drug-like molecule.
| MolName | (5E)-3-[(4-bromophenyl)methyl]-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]imidazolidine-2,4-dione |
| MolecularFormula | C21H14N3O5Br |
| Smiles | [O-][N+](c1cccc(-c2ccc(/C=C(\C(N3Cc(cc4)ccc4Br)=O)/NC3=O)o2)c1)=O |
| InChI | InChI=1S/C21H14BrN3O5/c22-15-6-4-13(5-7-15)12-24-20(26)18(23-21(24)27)11-17-8-9-19(30-17)14-2-1-3-16(10-14)25(28)29/h1-11H,12H2,(H,23,27) |
| InChIK | STCWGDMMKPUQAS-UHFFFAOYSA-N |
| TotalMolweight | 468.262 |
| Molweight | 468.262 |
| MonoisotopicMass | 467.011683 |
| CLogP | 3.2818 |
| CLogS | -6.451 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 307 |
| Relative PSA | 0.27889 |
| PolarSurfaceArea | 108.37 |
| Druglikeness | -1.1188 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; limit! 5-methylene-imidazolidine-2,4-dione |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (5E)-3-[(4-bromophenyl)methyl]-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]imidazolidine-2,4-dione | 2 - (5E)-3-[(4-bromophenyl)methyl]-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]imidazolidine-2,4-dione
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