hamayne Trifluoroacetic acid
PubChem CID: 70698034
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| Compound Synonyms | hamayne Trifluoroacetic acid, CHEBI:68307, Q27136805 |
|---|---|
| Topological Polar Surface Area | 99.5 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 566.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,13S,15R,18R)-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraene-15,18-diol, 2,2,2-trifluoroacetic acid |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Is Pains | False |
| Molecular Formula | C18H18F3NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WDVRJTFINXXLSJ-RCGOWTHUSA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 0.0 |
| Compound Name | hamayne Trifluoroacetic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 401.109 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 401.109 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 401.3 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0176608285714286 |
| Inchi | InChI=1S/C16H17NO4.C2HF3O2/c18-10-1-2-16-11-5-13-12(20-8-21-13)3-9(11)6-17(7-15(16)19)14(16)4-10, 3-2(4,5)1(6)7/h1-3,5,10,14-15,18-19H,4,6-8H2, (H,6,7)/t10-,14-,15-,16-, /m0./s1 |
| Smiles | C1[C@H](C=C[C@]23[C@H]1N(C[C@@H]2O)CC4=CC5=C(C=C34)OCO5)O.C(=O)(C(F)(F)F)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crinum Asiaticum (Plant) Rel Props:Source_db:cmaup_ingredients