4-hydroxy-2-[(Z)-2-(3-hydroxyphenyl)ethenyl]-5-nitro-1H-pyrimidin-6-one
Formula:C12H9N3O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-hydroxy-2-[(Z)-2-(3-hydroxyphenyl)ethenyl]-5-nitro-1H-pyrimidin-6-one is a drug-like molecule.
| MolName | 4-hydroxy-2-[(Z)-2-(3-hydroxyphenyl)ethenyl]-5-nitro-1H-pyrimidin-6-one |
| MolecularFormula | C12H9N3O5 |
| Smiles | [O-][N+](C(C(NC(/C=C\c1cc(O)ccc1)=N1)=O)=C1O)=O |
| InChI | InChI=1S/C12H9N3O5/c16-8-3-1-2-7(6-8)4-5-9-13-11(17)10(15(19)20)12(18)14-9/h1-6,16H,(H2,13,14,17,18) |
| InChIK | KSRHMBTWFQIUCI-UHFFFAOYSA-N |
| TotalMolweight | 275.219 |
| Molweight | 275.219 |
| MonoisotopicMass | 275.054222 |
| CLogP | -0.4262 |
| CLogS | -3.722 |
| H Acceptors | 8 |
| H Donors | 3 |
| TotalSurfaceArea | 197.73 |
| Relative PSA | 0.46847 |
| PolarSurfaceArea | 127.74 |
| Druglikeness | -2.5595 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polar activated DB |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 3 |
| Amides | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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