(5E)-3-[(4-fluorophenyl)methyl]-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]imidazolidine-2,4-dione
Formula:C21H15N4O4F
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5E)-3-[(4-fluorophenyl)methyl]-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]imidazolidine-2,4-dione is a drug-like molecule.
| MolName | (5E)-3-[(4-fluorophenyl)methyl]-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]imidazolidine-2,4-dione |
| MolecularFormula | C21H15N4O4F |
| Smiles | [O-][N+](c(cc1)ccc1-n1c(/C=C(\C(N2Cc(cc3)ccc3F)=O)/NC2=O)ccc1)=O |
| InChI | InChI=1S/C21H15FN4O4/c22-15-5-3-14(4-6-15)13-25-20(27)19(23-21(25)28)12-18-2-1-11-24(18)16-7-9-17(10-8-16)26(29)30/h1-12H,13H2,(H,23,28) |
| InChIK | YJFBSIPAHAWNBR-UHFFFAOYSA-N |
| TotalMolweight | 406.372 |
| Molweight | 406.372 |
| MonoisotopicMass | 406.107734 |
| CLogP | 1.9574 |
| CLogS | -6.808 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 294.23 |
| Relative PSA | 0.26639 |
| PolarSurfaceArea | 100.16 |
| Druglikeness | -1.4719 |
| Mutagenic | none |
| Tumorigenic | none |
| 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 | 4 |
| Amides | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (5E)-3-[(4-fluorophenyl)methyl]-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]imidazolidine-2,4-dione | 2 - (5E)-3-[(4-fluorophenyl)methyl]-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]imidazolidine-2,4-dione
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