Chemical Name - 2 Acetyl Butyrolactone
Mol Weight - 128.127
Smiles - CC(C(CCO1)C1=O)=O
Mol Weight - 128.127
Smiles - CC(C(CCO1)C1=O)=O
| Property Value | |
| Mol Name | 2 Acetyl Butyrolactone |
| Molweight | 128.127 |
| Monoisotopic Mass | 128.047345 |
| Clogp | -0.3495 |
| Clogs | -1.055 |
| H Acceptors | 3 |
| Total Surface Area | 97.78 |
| Relative Psa | 0.36899 |
| Polar Surface Area | 43.37 |
| Druglikeness | -3.6959 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Shape Index | 0.55556 |
| Molecular Flexibility | 0.44222 |
| Molecular Complexity | 0.74893 |
| Fragments | 1 |
| Non H Atoms | 9 |
| Non Ch Atoms | 3 |
| Electronegative Atoms | 3 |
| Stereo Centers | 1 |
| Rotatable Bonds | 1 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Sp3 Atoms | 5 |
| Smiles | CC(C(CCO1)C1=O)=O |
| InChIKey | InChI=1S/C6H8O3/c1-4(7)5-2-3-9-6(5)8/h5H,2-3H2,1H3 |
| InChI | OMQHDIHZSDEIFH-UHFFFAOYSA-N |
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1 - 2 Acetyl Butyrolactone
2 - 2 Acetyl Butyrolactone
1 - 2 Acetyl Butyrolactone
2 - 2 Acetyl Butyrolactone
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