Chemical Name - Isobutanol
Mol Weight - 74.1224
Smiles - CC(C)CO
Mol Weight - 74.1224
Smiles - CC(C)CO
| Property Value | |
| Mol Name | Isobutanol |
| Molweight | 74.1224 |
| Monoisotopic Mass | 74.073165 |
| Clogp | 0.7232 |
| Clogs | -0.907 |
| H Acceptors | 1 |
| H Donors | 1 |
| Total Surface Area | 70.63 |
| Relative Psa | 0.18547 |
| Polar Surface Area | 20.23 |
| Druglikeness | -3.8442 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Shape Index | 0.8 |
| Molecular Flexibility | 0.68299 |
| Molecular Complexity | 0.54931 |
| Fragments | 1 |
| Non H Atoms | 5 |
| Non Ch Atoms | 1 |
| Electronegative Atoms | 1 |
| Rotatable Bonds | 1 |
| Sp3 Atoms | 5 |
| Symmetric Atoms | 1 |
| Smiles | CC(C)CO |
| InChIKey | InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 |
| InChI | ZXEKIIBDNHEJCQ-UHFFFAOYSA-N |
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1 - Isobutanol
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