(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-cyclohexyl-1,3-oxazol-5-one
Formula:C17H17NO4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-cyclohexyl-1,3-oxazol-5-one is a drug-like molecule.
| MolName | (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-cyclohexyl-1,3-oxazol-5-one |
| MolecularFormula | C17H17NO4 |
| Smiles | O=C1OC(C2CCCCC2)=N/C1=C/c(cc1)cc2c1OCO2 |
| InChI | InChI=1S/C17H17NO4/c19-17-13(18-16(22-17)12-4-2-1-3-5-12)8-11-6-7-14-15(9-11)21-10-20-14/h6-9,12H,1-5,10H2 |
| InChIK | SPBOXACUMWSUSV-UHFFFAOYSA-N |
| TotalMolweight | 299.325 |
| Molweight | 299.325 |
| MonoisotopicMass | 299.115759 |
| CLogP | 2.6288 |
| CLogS | -4.786 |
| H Acceptors | 5 |
| TotalSurfaceArea | 223.25 |
| Relative PSA | 0.24434 |
| PolarSurfaceArea | 57.12 |
| Druglikeness | -3.424 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.59091 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 2 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 10 |
| Symmetricatoms | 2 |
| StereoCon |
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1 - (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-cyclohexyl-1,3-oxazol-5-one | 2 - (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-cyclohexyl-1,3-oxazol-5-one
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