1,7-Dihydroxy-4-methoxy-1-(2-oxopropyl)phenanthren-2-one
PubChem CID: 11716581
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| Compound Synonyms | CHEMBL507982 |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 540.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,7-dihydroxy-4-methoxy-1-(2-oxopropyl)phenanthren-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C18H16O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SWSOAHKDNLMNLA-UHFFFAOYSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -3.244 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.091 |
| Compound Name | 1,7-Dihydroxy-4-methoxy-1-(2-oxopropyl)phenanthren-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 312.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 312.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1160293304347837 |
| Inchi | InChI=1S/C18H16O5/c1-10(19)9-18(22)14-6-3-11-7-12(20)4-5-13(11)17(14)15(23-2)8-16(18)21/h3-8,20,22H,9H2,1-2H3 |
| Smiles | CC(=O)CC1(C2=C(C3=C(C=C2)C=C(C=C3)O)C(=CC1=O)OC)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cremastra Appendiculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all