(E)-3-[1-[3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoic acid
Formula:C12H14N2O7
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-[1-[3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoic acid is a drug-like molecule.
| MolName | (E)-3-[1-[3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoic acid |
| MolecularFormula | C12H14N2O7 |
| Smiles | OCC(COC1N(C=C(/C=C/C(O)=O)C(N2)=O)C2=O)C1O |
| InChI | InChI=1S/C12H14N2O7/c15-4-7-5-21-11(9(7)18)14-3-6(1-2-8(16)17)10(19)13-12(14)20/h1-3,7,9,11,15,18H,4-5H2,(H,16,17)(H,13,19,20) |
| InChIK | OKZXFIFRXLDNKI-UHFFFAOYSA-N |
| TotalMolweight | 298.25 |
| Molweight | 298.25 |
| MonoisotopicMass | 298.080103 |
| CLogP | -1.926 |
| CLogS | -0.683 |
| H Acceptors | 9 |
| H Donors | 4 |
| TotalSurfaceArea | 206.79 |
| Relative PSA | 0.50017 |
| PolarSurfaceArea | 136.4 |
| Druglikeness | 5.3939 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 3 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Sp3Atoms | 9 |
| Amides | 2 |
| AcidicOxygens | 1 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - (E)-3-[1-[3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoic acid | 2 - (E)-3-[1-[3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoic acid
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off