2-[3-(4-hydroxy-3,5-dimethoxyphenyl)-1H-pyrazol-5-yl]benzene-1,3-diol
PubChem CID: 135995958
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| Compound Synonyms | CHEMBL3594079, BDBM50096212 |
|---|---|
| Topological Polar Surface Area | 108.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 388.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[3-(4-hydroxy-3,5-dimethoxyphenyl)-1H-pyrazol-5-yl]benzene-1,3-diol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Target Id | NPT78 |
| Xlogp | 2.4 |
| Is Pains | False |
| Molecular Formula | C17H16N2O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BMWPQIXEZSMSSV-UHFFFAOYSA-N |
| Fcsp3 | 0.1176470588235294 |
| Rotatable Bond Count | 4.0 |
| Compound Name | 2-[3-(4-hydroxy-3,5-dimethoxyphenyl)-1H-pyrazol-5-yl]benzene-1,3-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 328.106 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 328.106 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 328.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6603754666666664 |
| Inchi | InChI=1S/C17H16N2O5/c1-23-14-6-9(7-15(24-2)17(14)22)10-8-11(19-18-10)16-12(20)4-3-5-13(16)21/h3-8,20-22H,1-2H3,(H,18,19) |
| Smiles | COC1=CC(=CC(=C1O)OC)C2=NNC(=C2)C3=C(C=CC=C3O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients