Chemical Name - MIBK
Mol Weight - 100.16
Smiles - CC(C)CC(C)=O
Mol Weight - 100.16
Smiles - CC(C)CC(C)=O
| Property Value | |
| Mol Name | MIBK |
| Molweight | 100.16 |
| Monoisotopic Mass | 100.088815 |
| Clogp | 1.5057 |
| Clogs | -1.606 |
| H Acceptors | 1 |
| Total Surface Area | 94.29 |
| Relative Psa | 0.1383 |
| Polar Surface Area | 17.07 |
| Druglikeness | -5.2944 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Shape Index | 0.71429 |
| Molecular Flexibility | 0.73483 |
| Molecular Complexity | 0.53648 |
| Fragments | 1 |
| Non H Atoms | 7 |
| Non Ch Atoms | 1 |
| Electronegative Atoms | 1 |
| Rotatable Bonds | 2 |
| Sp3 Atoms | 5 |
| Symmetric Atoms | 1 |
| Smiles | CC(C)CC(C)=O |
| InChIKey | InChI=1S/C6H12O/c1-5(2)4-6(3)7/h5H,4H2,1-3H3 |
| InChI | NTIZESTWPVYFNL-UHFFFAOYSA-N |
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