(Z)-4-(3,4-dihydroxyphenyl)-2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]but-2-enoic acid
PubChem CID: 101967040
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| Topological Polar Surface Area | 118.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 486.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (Z)-4-(3,4-dihydroxyphenyl)-2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]but-2-enoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C18H16O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SPTDWMUCTKUJRO-GBEJEUBCSA-N |
| Fcsp3 | 0.0555555555555555 |
| Logs | -2.68 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.594 |
| Compound Name | (Z)-4-(3,4-dihydroxyphenyl)-2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]but-2-enoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 328.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 328.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.824484 |
| Inchi | InChI=1S/C18H16O6/c19-14-7-3-11(9-16(14)21)1-5-13(18(23)24)6-2-12-4-8-15(20)17(22)10-12/h1,3-10,19-22H,2H2,(H,23,24)/b5-1+,13-6- |
| Smiles | C1=CC(=C(C=C1C/C=C(/C=C/C2=CC(=C(C=C2)O)O)\C(=O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eupatorium Lindleyanum (Plant) Rel Props:Source_db:cmaup_ingredients