Chemical Name - 1,4-Butanediol
Mol Weight - 90.1214
Smiles - OCCCCO
Mol Weight - 90.1214
Smiles - OCCCCO
| Property Value | |
| Mol Name | 1,4-Butanediol |
| Molweight | 90.1214 |
| Monoisotopic Mass | 90.06808 |
| Clogp | 0.0326 |
| Clogs | -0.51 |
| H Acceptors | 2 |
| H Donors | 2 |
| Total Surface Area | 81.24 |
| Relative Psa | 0.3225 |
| Polar Surface Area | 40.46 |
| Druglikeness | -7.8491 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Shape Index | 1 |
| Molecular Flexibility | 0.65909 |
| Molecular Complexity | 0.69315 |
| Fragments | 1 |
| Non H Atoms | 6 |
| Non Ch Atoms | 2 |
| Electronegative Atoms | 2 |
| Rotatable Bonds | 3 |
| Sp3 Atoms | 6 |
| Symmetric Atoms | 3 |
| Smiles | OCCCCO |
| InChIKey | InChI=1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2 |
| InChI | WERYXYBDKMZEQL-UHFFFAOYSA-N |
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