4-hydroxy-5-nitro-2-[(E)-2-(4-oxo-4a,8a-dihydrochromen-3-yl)ethenyl]-1H-pyrimidin-6-one
Formula:C15H11N3O6
Mutagenic:low
Tumorigenic:low
Reproductive Effective:none
4-hydroxy-5-nitro-2-[(E)-2-(4-oxo-4a,8a-dihydrochromen-3-yl)ethenyl]-1H-pyrimidin-6-one is a drug-like molecule.
| MolName | 4-hydroxy-5-nitro-2-[(E)-2-(4-oxo-4a,8a-dihydrochromen-3-yl)ethenyl]-1H-pyrimidin-6-one |
| MolecularFormula | C15H11N3O6 |
| Smiles | [O-][N+](C(C(NC(/C=C/C1=COC2C=CC=CC2C1=O)=N1)=O)=C1O)=O |
| InChI | InChI=1S/C15H11N3O6/c19-13-8(7-24-10-4-2-1-3-9(10)13)5-6-11-16-14(20)12(18(22)23)15(21)17-11/h1-7,9-10H,(H2,16,17,20,21) |
| InChIK | PARNJVILFIKCDT-UHFFFAOYSA-N |
| TotalMolweight | 329.267 |
| Molweight | 329.267 |
| MonoisotopicMass | 329.064787 |
| CLogP | -1.3878 |
| CLogS | -3.775 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 235.08 |
| Relative PSA | 0.43632 |
| PolarSurfaceArea | 133.81 |
| Druglikeness | -1.495 |
| Mutagenic | low |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polar activated DB |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 2 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Sp3Atoms | 5 |
| Amides | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | unknown chirality |
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1 - 4-hydroxy-5-nitro-2-[(E)-2-(4-oxo-4a,8a-dihydrochromen-3-yl)ethenyl]-1H-pyrimidin-6-one | 2 - 4-hydroxy-5-nitro-2-[(E)-2-(4-oxo-4a,8a-dihydrochromen-3-yl)ethenyl]-1H-pyrimidin-6-one
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