(Z)-2-[(4-hydroxyphenyl)methyl]but-2-enedioic acid
PubChem CID: 15834321
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| Topological Polar Surface Area | 94.8 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 299.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (Z)-2-[(4-hydroxyphenyl)methyl]but-2-enedioic acid |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C11H10O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MJCJTSKXDTXRHF-VURMDHGXSA-N |
| Fcsp3 | 0.0909090909090909 |
| Logs | -1.321 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.014 |
| Compound Name | (Z)-2-[(4-hydroxyphenyl)methyl]but-2-enedioic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 222.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.053 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 222.19 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.9430151999999996 |
| Inchi | InChI=1S/C11H10O5/c12-9-3-1-7(2-4-9)5-8(11(15)16)6-10(13)14/h1-4,6,12H,5H2,(H,13,14)(H,15,16)/b8-6- |
| Smiles | C1=CC(=CC=C1C/C(=C/C(=O)O)/C(=O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eschscholzia Californica (Plant) Rel Props:Source_db:cmaup_ingredients