2-[3-(4-hydroxy-3-methoxyphenyl)-1H-pyrazol-5-yl]benzene-1,3-diol
PubChem CID: 135995955
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| Compound Synonyms | CHEMBL3594076, BDBM50096209 |
|---|---|
| Topological Polar Surface Area | 98.6 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 360.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[3-(4-hydroxy-3-methoxyphenyl)-1H-pyrazol-5-yl]benzene-1,3-diol |
| Prediction Hob | 1.0 |
| Target Id | NPT78 |
| Xlogp | 2.4 |
| Molecular Formula | C16H14N2O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RNFXQPUQAXMIQJ-UHFFFAOYSA-N |
| Fcsp3 | 0.0625 |
| Logs | -3.642 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.28 |
| Compound Name | 2-[3-(4-hydroxy-3-methoxyphenyl)-1H-pyrazol-5-yl]benzene-1,3-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 298.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 298.095 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 298.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6004657818181816 |
| Inchi | InChI=1S/C16H14N2O4/c1-22-15-7-9(5-6-12(15)19)10-8-11(18-17-10)16-13(20)3-2-4-14(16)21/h2-8,19-21H,1H3,(H,17,18) |
| Smiles | COC1=C(C=CC(=C1)C2=NNC(=C2)C3=C(C=CC=C3O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients