Ficuseptamine C
PubChem CID: 44614018
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| Compound Synonyms | FICUSEPTAMINE C, CHEMBL1086631, 2-(1,1-dimethylpyrrolidin-1-ium-2-yl)-1-(4-hydroxy-3-methoxyphenyl)ethanone, 1201799-19-0 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 329.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 2-(1,1-dimethylpyrrolidin-1-ium-2-yl)-1-(4-hydroxy-3-methoxyphenyl)ethanone |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C15H22NO3+ |
| Prediction Swissadme | 1.0 |
| Inchi Key | KMFMDBAYGMIWCI-UHFFFAOYSA-O |
| Fcsp3 | 0.5333333333333333 |
| Logs | 0.371 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.327 |
| Compound Name | Ficuseptamine C |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 264.16 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 264.16 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 264.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5574232105263155 |
| Inchi | InChI=1S/C15H21NO3/c1-16(2)8-4-5-12(16)10-14(18)11-6-7-13(17)15(9-11)19-3/h6-7,9,12H,4-5,8,10H2,1-3H3/p+1 |
| Smiles | C[N+]1(CCCC1CC(=O)C2=CC(=C(C=C2)O)OC)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ficus Septica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all