4-hydroxy-5-nitro-2-[(Z)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1H-pyrimidin-6-one
Formula:C13H8N3O4F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-hydroxy-5-nitro-2-[(Z)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1H-pyrimidin-6-one is a drug-like molecule.
| MolName | 4-hydroxy-5-nitro-2-[(Z)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1H-pyrimidin-6-one |
| MolecularFormula | C13H8N3O4F3 |
| Smiles | [O-][N+](C(C(NC(/C=C\c1cccc(C(F)(F)F)c1)=N1)=O)=C1O)=O |
| InChI | InChI=1S/C13H8F3N3O4/c14-13(15,16)8-3-1-2-7(6-8)4-5-9-17-11(20)10(19(22)23)12(21)18-9/h1-6H,(H2,17,18,20,21) |
| InChIK | JMMHVQHXMCZGOR-UHFFFAOYSA-N |
| TotalMolweight | 327.218 |
| Molweight | 327.218 |
| MonoisotopicMass | 327.046691 |
| CLogP | 0.7678 |
| CLogS | -4.796 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 220.84 |
| Relative PSA | 0.36012 |
| PolarSurfaceArea | 107.51 |
| Druglikeness | -9.7495 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polar activated DB |
| Shape Index | 0.56522 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 4-hydroxy-5-nitro-2-[(Z)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1H-pyrimidin-6-one | 2 - 4-hydroxy-5-nitro-2-[(Z)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1H-pyrimidin-6-one
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off