(2,7-Dihydroxy-4-methoxy-9,10-dihydrophenanthren-1-yl)-(4-hydroxyphenyl)methanone
PubChem CID: 129686646
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| Topological Polar Surface Area | 87.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 529.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2,7-dihydroxy-4-methoxy-9,10-dihydrophenanthren-1-yl)-(4-hydroxyphenyl)methanone |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C22H18O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JJDDGXAZWOHMGF-UHFFFAOYSA-N |
| Fcsp3 | 0.1363636363636363 |
| Logs | -4.253 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.183 |
| Compound Name | (2,7-Dihydroxy-4-methoxy-9,10-dihydrophenanthren-1-yl)-(4-hydroxyphenyl)methanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 362.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 362.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.305295533333333 |
| Inchi | InChI=1S/C22H18O5/c1-27-19-11-18(25)21(22(26)12-2-5-14(23)6-3-12)17-8-4-13-10-15(24)7-9-16(13)20(17)19/h2-3,5-7,9-11,23-25H,4,8H2,1H3 |
| Smiles | COC1=C2C(=C(C(=C1)O)C(=O)C3=CC=C(C=C3)O)CCC4=C2C=CC(=C4)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients