CID 160488
PubChem CID: 160488
Connections displayed (default: 10).
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| Compound Synonyms | (2R)-3-(1H-indol-3-yl)-2-(trimethylazaniumyl)propanoate, CHEMBL503867 |
|---|---|
| Topological Polar Surface Area | 55.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 306.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2R)-3-(1H-indol-3-yl)-2-(trimethylazaniumyl)propanoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C14H18N2O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AOHCBEAZXHZMOR-CYBMUJFWSA-N |
| Fcsp3 | 0.3571428571428571 |
| Logs | 0.322 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.998 |
| Compound Name | CID 160488 |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 246.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.137 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 246.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4261220000000003 |
| Inchi | InChI=1S/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3/t13-/m1/s1 |
| Smiles | C[N+](C)(C)[C@H](CC1=CNC2=CC=CC=C21)C(=O)[O-] |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fallopia Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hedysarum Polybotrys (Plant) Rel Props:Source_db:cmaup_ingredients