Ambalonine
PubChem CID: 16637831
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| Compound Synonyms | Anhalonine, 519-04-0, E29105F32F, Ambalonine, Anhalonin, UNII-E29105F32F, EINECS 208-260-9, ANHALONINE [MI], SCHEMBL3124386, DTXSID50966223, 1,3-Dioxolo(4,5-h)isoquinoline, 6,7,8,9-tetrahydro-4-methoxy-9-methyl-, (S)-, YEGBVDVRKMCCON-ZETCQYMHSA-N, AKOS000277524, NS00043086, (9S)-4-Methoxy-9-methyl-6,7,8,9-tetrahydro[1,3]dioxolo[4,5-h]isoquinoline, 1,3-DIOXOLO(4,5-H)ISOQUINOLINE, 6,7,8,9-TETRAHYDRO-4-METHOXY-9-METHYL-, (9S)- |
|---|---|
| Topological Polar Surface Area | 39.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 261.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (9S)-4-methoxy-9-methyl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinoline |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C12H15NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YEGBVDVRKMCCON-ZETCQYMHSA-N |
| Fcsp3 | 0.5 |
| Logs | -1.22 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.346 |
| Compound Name | Ambalonine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 221.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 221.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 221.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3745871999999997 |
| Inchi | InChI=1S/C12H15NO3/c1-7-10-8(3-4-13-7)5-9(14-2)11-12(10)16-6-15-11/h5,7,13H,3-4,6H2,1-2H3/t7-/m0/s1 |
| Smiles | C[C@H]1C2=C3C(=C(C=C2CCN1)OC)OCO3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hemsleya Pengxianensis (Plant) Rel Props:Source_db:cmaup_ingredients