Chemical Name - Iso Butyric Acid
Mol Weight - 88.1055
Smiles - CC(C)C(O)=O
InChI - KQNPFQTWMSNSAP-UHFFFAOYSA-N
InChIKey - InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)
Mol Weight - 88.1055
Smiles - CC(C)C(O)=O
InChI - KQNPFQTWMSNSAP-UHFFFAOYSA-N
InChIKey - InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)
| Property Value | |
| Mol Name | Iso Butyric Acid |
| Molweight | 88.1055 |
| Monoisotopic Mass | 88.05243 |
| Clogp | 0.3736 |
| Clogs | -0.889 |
| H Acceptors | 2 |
| H Donors | 1 |
| Total Surface Area | 74.62 |
| Relative Psa | 0.35031 |
| Polar Surface Area | 37.3 |
| Druglikeness | -2.82 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Shape Index | 0.66667 |
| Molecular Flexibility | 0.81127 |
| Molecular Complexity | 0.80472 |
| Fragments | 1 |
| Non H Atoms | 6 |
| Non Ch Atoms | 2 |
| Electronegative Atoms | 2 |
| Rotatable Bonds | 1 |
| Sp3 Atoms | 4 |
| Symmetric Atoms | 1 |
| Acidic Oxygens | 1 |
| Smiles | CC(C)C(O)=O |
| InChIKey | InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6) |
| InChI | KQNPFQTWMSNSAP-UHFFFAOYSA-N |
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1 - Iso Butyric Acid
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