4-hydroxy-5-nitro-2-[(E)-2-(3-phenoxyphenyl)ethenyl]-1H-pyrimidin-6-one
Formula:C18H13N3O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-hydroxy-5-nitro-2-[(E)-2-(3-phenoxyphenyl)ethenyl]-1H-pyrimidin-6-one is a drug-like molecule.
| MolName | 4-hydroxy-5-nitro-2-[(E)-2-(3-phenoxyphenyl)ethenyl]-1H-pyrimidin-6-one |
| MolecularFormula | C18H13N3O5 |
| Smiles | [O-][N+](C(C(NC(/C=C/c1cc(Oc2ccccc2)ccc1)=N1)=O)=C1O)=O |
| InChI | InChI=1S/C18H13N3O5/c22-17-16(21(24)25)18(23)20-15(19-17)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 | RPCDQFZZCZFJQB-UHFFFAOYSA-N |
| TotalMolweight | 351.317 |
| Molweight | 351.317 |
| MonoisotopicMass | 351.085522 |
| CLogP | 1.3151 |
| CLogS | -6.315 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 261.14 |
| Relative PSA | 0.34284 |
| PolarSurfaceArea | 116.74 |
| Druglikeness | -2.5567 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polar activated DB |
| Shape Index | 0.61538 |
| 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 | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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