Chemical Name - Homophthalic Acid
Mol Weight - 180.159
Smiles - OC(Cc(cccc1)c1C(O)=O)=O
Mol Weight - 180.159
Smiles - OC(Cc(cccc1)c1C(O)=O)=O
| Property Value | |
| Mol Name | Homophthalic Acid |
| Molweight | 180.159 |
| Monoisotopic Mass | 180.04226 |
| Clogp | 0.6279 |
| Clogs | -1.607 |
| H Acceptors | 4 |
| H Donors | 2 |
| Total Surface Area | 135.22 |
| Relative Psa | 0.38663 |
| Polar Surface Area | 74.6 |
| Druglikeness | -1.7208 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Shape Index | 0.53846 |
| Molecular Flexibility | 0.56514 |
| Molecular Complexity | 0.69052 |
| Fragments | 1 |
| Non H Atoms | 13 |
| Non Ch Atoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bonds | 3 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3 Atoms | 3 |
| Acidic Oxygens | 2 |
| Smiles | OC(Cc(cccc1)c1C(O)=O)=O |
| InChIKey | InChI=1S/C9H8O4/c10-8(11)5-6-3-1-2-4-7(6)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13) |
| InChI | ZHQLTKAVLJKSKR-UHFFFAOYSA-N |
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