(2E)-2-(1,3-benzodioxol-5-ylmethylidene)cyclohexan-1-one
Formula:C14H14O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(2E)-2-(1,3-benzodioxol-5-ylmethylidene)cyclohexan-1-one is a drug-like molecule.
| MolName | (2E)-2-(1,3-benzodioxol-5-ylmethylidene)cyclohexan-1-one |
| MolecularFormula | C14H14O3 |
| Smiles | O=C(CCCC1)/C1=C/c(cc1)cc2c1OCO2 |
| InChI | InChI=1S/C14H14O3/c15-12-4-2-1-3-11(12)7-10-5-6-13-14(8-10)17-9-16-13/h5-8H,1-4,9H2 |
| InChIK | YVFYDEPCZZASHY-UHFFFAOYSA-N |
| TotalMolweight | 230.262 |
| Molweight | 230.262 |
| MonoisotopicMass | 230.094295 |
| CLogP | 3.2022 |
| CLogS | -3.907 |
| H Acceptors | 3 |
| TotalSurfaceArea | 177.52 |
| Relative PSA | 0.18612 |
| PolarSurfaceArea | 35.53 |
| Druglikeness | -7.6013 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | low |
| Nasty Functions | |
| Shape Index | 0.58824 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bond | 1 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 7 |
| StereoCon |
Click to Load Molecule:
1 - (2E)-2-(1,3-benzodioxol-5-ylmethylidene)cyclohexan-1-one | 2 - (2E)-2-(1,3-benzodioxol-5-ylmethylidene)cyclohexan-1-one
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off