2-[3-[(E)-2-nitroethenyl]phenoxy]acetate
Formula:C10H8NO5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[3-[(E)-2-nitroethenyl]phenoxy]acetate is a drug-like molecule.
| MolName | 2-[3-[(E)-2-nitroethenyl]phenoxy]acetate |
| MolecularFormula | C10H8NO5 |
| Smiles | [O-]C(COc1cccc(/C=C/[N+]([O-])=O)c1)=O |
| InChI | InChI=1S/C10H9NO5/c12-10(13)7-16-9-3-1-2-8(6-9)4-5-11(14)15/h1-6H,7H2,(H,12,13)/p-1 |
| InChIK | CDBQETHZTGGQQM-UHFFFAOYSA-M |
| TotalMolweight | 222.176 |
| Molweight | 222.176 |
| MonoisotopicMass | 222.040249 |
| CLogP | -2.2462 |
| CLogS | -2.419 |
| H Acceptors | 6 |
| TotalSurfaceArea | 172.47 |
| Relative PSA | 0.39276 |
| PolarSurfaceArea | 95.18 |
| Druglikeness | -6.1071 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.6875 |
| Fragments | 1 |
| Non HAtoms | 16 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 4 |
| AcidicOxygens | 2 |
| StereoCon |
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