(E)-3-hydroxy-2-nitroprop-2-enal
Formula:C3H3NO4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-hydroxy-2-nitroprop-2-enal is a drug-like molecule.
| MolName | (E)-3-hydroxy-2-nitroprop-2-enal |
| MolecularFormula | C3H3NO4 |
| Smiles | [O-][N+](/C(/C=O)=C/O)=O |
| InChI | InChI=1S/C3H3NO4/c5-1-3(2-6)4(7)8/h1-2,5H |
| InChIK | JBBHDCMVSJADCE-UHFFFAOYSA-N |
| TotalMolweight | 117.06 |
| Molweight | 117.06 |
| MonoisotopicMass | 117.006209 |
| CLogP | -1.6523 |
| CLogS | -1.037 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 87.77 |
| Relative PSA | 0.64441 |
| PolarSurfaceArea | 83.12 |
| Druglikeness | -8.8742 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 8 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 2 |
| Sp3Atoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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