5-nitro-6-[(E)-2-(3-phenoxyphenyl)ethenyl]-1H-pyrimidine-2,4-dione
Formula:C18H13N3O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
5-nitro-6-[(E)-2-(3-phenoxyphenyl)ethenyl]-1H-pyrimidine-2,4-dione is a drug-like molecule.
| MolName | 5-nitro-6-[(E)-2-(3-phenoxyphenyl)ethenyl]-1H-pyrimidine-2,4-dione |
| MolecularFormula | C18H13N3O5 |
| Smiles | [O-][N+](C(C(N1)=O)=C(/C=C/c2cc(Oc3ccccc3)ccc2)NC1=O)=O |
| InChI | InChI=1S/C18H13N3O5/c22-17-16(21(24)25)15(19-18(23)20-17)10-9-12-5-4-8-14(11-12)26-13-6-2-1-3-7-13/h1-11H,(H2,19,20,22,23) |
| InChIK | RTCGNVREZYDKKV-UHFFFAOYSA-N |
| TotalMolweight | 351.317 |
| Molweight | 351.317 |
| MonoisotopicMass | 351.085522 |
| CLogP | 1.6916 |
| CLogS | -5.703 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 261.03 |
| Relative PSA | 0.34257 |
| PolarSurfaceArea | 113.25 |
| Druglikeness | -2.8689 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.53846 |
| 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 | 2 |
| Symmetricatoms | 2 |
| Amides | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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