4-hydroxy-5-nitro-2-[(E)-2-phenylethenyl]-1H-pyrimidin-6-one
Formula:C12H9N3O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-hydroxy-5-nitro-2-[(E)-2-phenylethenyl]-1H-pyrimidin-6-one is a drug-like molecule.
| MolName | 4-hydroxy-5-nitro-2-[(E)-2-phenylethenyl]-1H-pyrimidin-6-one |
| MolecularFormula | C12H9N3O4 |
| Smiles | [O-][N+](C(C(NC(/C=C/c1ccccc1)=N1)=O)=C1O)=O |
| InChI | InChI=1S/C12H9N3O4/c16-11-10(15(18)19)12(17)14-9(13-11)7-6-8-4-2-1-3-5-8/h1-7H,(H2,13,14,16,17) |
| InChIK | ZGXICWAPEILSTH-UHFFFAOYSA-N |
| TotalMolweight | 259.22 |
| Molweight | 259.22 |
| MonoisotopicMass | 259.059307 |
| CLogP | -0.0805 |
| CLogS | -4.018 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 191.38 |
| Relative PSA | 0.41556 |
| PolarSurfaceArea | 107.51 |
| Druglikeness | -2.5595 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polar activated DB |
| Shape Index | 0.63158 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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