(2-oxocyclohexyl) (E)-3-(3-nitrophenyl)prop-2-enoate
Formula:C15H15NO5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(2-oxocyclohexyl) (E)-3-(3-nitrophenyl)prop-2-enoate is a drug-like molecule.
| MolName | (2-oxocyclohexyl) (E)-3-(3-nitrophenyl)prop-2-enoate |
| MolecularFormula | C15H15NO5 |
| Smiles | [O-][N+](c1cc(/C=C/C(OC(CCCC2)C2=O)=O)ccc1)=O |
| InChI | InChI=1S/C15H15NO5/c17-13-6-1-2-7-14(13)21-15(18)9-8-11-4-3-5-12(10-11)16(19)20/h3-5,8-10,14H,1-2,6-7H2/t14-/m0/s1 |
| InChIK | JSWWHAGOIVJZRE-AWEZNQCLSA-N |
| TotalMolweight | 289.286 |
| Molweight | 289.286 |
| MonoisotopicMass | 289.095024 |
| CLogP | 1.8275 |
| CLogS | -3.813 |
| H Acceptors | 6 |
| TotalSurfaceArea | 222.97 |
| Relative PSA | 0.29825 |
| PolarSurfaceArea | 89.19 |
| Druglikeness | -14.653 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.61905 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 7 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - (2-oxocyclohexyl) (E)-3-(3-nitrophenyl)prop-2-enoate | 2 - (2-oxocyclohexyl) (E)-3-(3-nitrophenyl)prop-2-enoate
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