(s)-3-(Ammoniomethyl)-5-methylhexanoate
PubChem CID: 25271887
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| Compound Synonyms | SCHEMBL17510367, (s)-3-(ammoniomethyl)-5-methylhexanoate |
|---|---|
| Topological Polar Surface Area | 67.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 118.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-3-(azaniumylmethyl)-5-methylhexanoate |
| Prediction Hob | 1.0 |
| Target Id | NPT5836 |
| Xlogp | -0.9 |
| Molecular Formula | C8H17NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AYXYPKUFHZROOJ-ZETCQYMHSA-N |
| Fcsp3 | 0.875 |
| Logs | -0.499 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.057 |
| Compound Name | (s)-3-(Ammoniomethyl)-5-methylhexanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 159.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 159.126 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 159.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.4792802000000002 |
| Inchi | InChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1 |
| Smiles | CC(C)C[C@@H](CC(=O)[O-])C[NH3+] |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Olea Europaea (Plant) Rel Props:Source_db:cmaup_ingredients