Isoflavone, 8-(dimethylaminomethyl)-7-hydroxy-2-methyl-, hydrochloride
PubChem CID: 5361813
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| Compound Synonyms | 8-(Dimethylaminomethyl)-7-hydroxy-2-methylisoflavone hydrochloride, ISOFLAVONE, 8-(DIMETHYLAMINOMETHYL)-7-HYDROXY-2-METHYL-, HYDROCHLORIDE, 67292-77-7 |
|---|---|
| Topological Polar Surface Area | 51.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 479.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (7-hydroxy-2-methyl-4-oxo-3-phenylchromen-8-yl)methyl-dimethylazanium, chloride |
| Prediction Hob | 1.0 |
| Molecular Formula | C19H20ClNO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HBBLKDVQYGSOFQ-UHFFFAOYSA-N |
| Fcsp3 | 0.2105263157894736 |
| Logs | -3.055 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.625 |
| Compound Name | Isoflavone, 8-(dimethylaminomethyl)-7-hydroxy-2-methyl-, hydrochloride |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 345.113 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 345.113 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 345.8 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.534854533333332 |
| Inchi | InChI=1S/C19H19NO3.ClH/c1-12-17(13-7-5-4-6-8-13)18(22)14-9-10-16(21)15(11-20(2)3)19(14)23-12, /h4-10,21H,11H2,1-3H3, 1H |
| Smiles | CC1=C(C(=O)C2=C(O1)C(=C(C=C2)O)C[NH+](C)C)C3=CC=CC=C3.[Cl-] |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astragalus Membranaceus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Astragalus Mongholicus (Plant) Rel Props:Source_db:cmaup_ingredients