oxolan-2-ylmethyl (E)-3-(3-nitrophenyl)prop-2-enoate
Formula:C14H15NO5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
oxolan-2-ylmethyl (E)-3-(3-nitrophenyl)prop-2-enoate is a drug-like molecule.
| MolName | oxolan-2-ylmethyl (E)-3-(3-nitrophenyl)prop-2-enoate |
| MolecularFormula | C14H15NO5 |
| Smiles | [O-][N+](c1cc(/C=C/C(OCC2OCCC2)=O)ccc1)=O |
| InChI | InChI=1S/C14H15NO5/c16-14(20-10-13-5-2-8-19-13)7-6-11-3-1-4-12(9-11)15(17)18/h1,3-4,6-7,9,13H,2,5,8,10H2/t13-/m1/s1 |
| InChIK | OPZNMJNEAWBGBY-CYBMUJFWSA-N |
| TotalMolweight | 277.275 |
| Molweight | 277.275 |
| MonoisotopicMass | 277.095024 |
| CLogP | 1.28 |
| CLogS | -3.272 |
| H Acceptors | 6 |
| TotalSurfaceArea | 215.22 |
| Relative PSA | 0.29486 |
| PolarSurfaceArea | 81.35 |
| Druglikeness | -8.925 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.65 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 8 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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