2-Phenylethanamine
PubChem CID: 6365704
Connections displayed (default: 10).
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| Topological Polar Surface Area | 115.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 127.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-phenylethanamine, sulfate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Is Pains | False |
| Molecular Formula | C8H11NO4S-2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CEGDZSHEIZACBG-UHFFFAOYSA-L |
| Fcsp3 | 0.25 |
| Logs | -3.224 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.48 |
| Compound Name | 2-Phenylethanamine, sulfate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 217.041 |
| Formal Charge | -2.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 217.041 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 217.24 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.04543194285714297 |
| Inchi | InChI=1S/C8H11N.H2O4S/c9-7-6-8-4-2-1-3-5-8, 1-5(2,3)4/h1-5H,6-7,9H2, (H2,1,2,3,4)/p-2 |
| Smiles | C1=CC=C(C=C1)CCN.[O-]S(=O)(=O)[O-] |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Desmodium Gangeticum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ephedra Sinica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Phellodendron Amurense (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Sida Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients