Chemical Name - Levulinic Acid
Mol Weight - 116.116
Smiles - CC(CCC(O)=O)=O
Mol Weight - 116.116
Smiles - CC(CCC(O)=O)=O
| Property Value | |
| Mol Name | Levulinic Acid |
| Molweight | 116.116 |
| Monoisotopic Mass | 116.047345 |
| Clogp | 0.0111 |
| Clogs | -0.921 |
| H Acceptors | 3 |
| H Donors | 1 |
| Total Surface Area | 95.13 |
| Relative Psa | 0.41186 |
| Polar Surface Area | 54.37 |
| Druglikeness | -3.5755 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Shape Index | 0.75 |
| Molecular Flexibility | 0.71384 |
| Molecular Complexity | 0.64864 |
| Fragments | 1 |
| Non H Atoms | 8 |
| Non Ch Atoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bonds | 3 |
| Sp3 Atoms | 4 |
| Acidic Oxygens | 1 |
| Smiles | CC(CCC(O)=O)=O |
| InChIKey | InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8) |
| InChI | JOOXCMJARBKPKM-UHFFFAOYSA-N |
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