6-[(Z)-2-(1,3-benzodioxol-5-yl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
Formula:C13H9N3O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
6-[(Z)-2-(1,3-benzodioxol-5-yl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione is a drug-like molecule.
| MolName | 6-[(Z)-2-(1,3-benzodioxol-5-yl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione |
| MolecularFormula | C13H9N3O6 |
| Smiles | [O-][N+](C(C(N1)=O)=C(/C=C\c(cc2)cc3c2OCO3)NC1=O)=O |
| InChI | InChI=1S/C13H9N3O6/c17-12-11(16(19)20)8(14-13(18)15-12)3-1-7-2-4-9-10(5-7)22-6-21-9/h1-5H,6H2,(H2,14,15,17,18) |
| InChIK | DDMIGSXWDRQILX-UHFFFAOYSA-N |
| TotalMolweight | 303.229 |
| Molweight | 303.229 |
| MonoisotopicMass | 303.049137 |
| CLogP | 0.4074 |
| CLogS | -4.117 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 211.53 |
| Relative PSA | 0.47 |
| PolarSurfaceArea | 122.48 |
| Druglikeness | -2.8752 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 4 |
| Amides | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 6-[(Z)-2-(1,3-benzodioxol-5-yl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione | 2 - 6-[(Z)-2-(1,3-benzodioxol-5-yl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
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