3-[(E)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]benzoic acid
Formula:C13H9N3O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[(E)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]benzoic acid is a drug-like molecule.
| MolName | 3-[(E)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]benzoic acid |
| MolecularFormula | C13H9N3O6 |
| Smiles | [O-][N+](C(C(N1)=O)=C(/C=C/c2cc(C(O)=O)ccc2)NC1=O)=O |
| InChI | InChI=1S/C13H9N3O6/c17-11-10(16(21)22)9(14-13(20)15-11)5-4-7-2-1-3-8(6-7)12(18)19/h1-6H,(H,18,19)(H2,14,15,17,20) |
| InChIK | LNBNMYQOSXSKJI-UHFFFAOYSA-N |
| TotalMolweight | 303.229 |
| Molweight | 303.229 |
| MonoisotopicMass | 303.049137 |
| CLogP | -0.2189 |
| CLogS | -3.419 |
| H Acceptors | 9 |
| H Donors | 3 |
| TotalSurfaceArea | 215.37 |
| Relative PSA | 0.49013 |
| PolarSurfaceArea | 141.32 |
| Druglikeness | -2.8805 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 2 |
| Amides | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 3-[(E)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]benzoic acid | 2 - 3-[(E)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]benzoic acid
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