1,3,3,4,4,5,8-heptadeuterio-1-methyl-2H-isoquinoline-6,7-diol
PubChem CID: 11958010
Connections displayed (default: 10).
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| Topological Polar Surface Area | 52.5 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 7.0 |
| Molecular Complexity | 186.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,3,3,4,4,5,8-heptadeuterio-1-methyl-2H-isoquinoline-6,7-diol |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C10H13NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IBRKLUSXDYATLG-WDYAOKGOSA-N |
| Fcsp3 | 0.4 |
| Logs | -2.096 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.6 |
| Compound Name | 1,3,3,4,4,5,8-heptadeuterio-1-methyl-2H-isoquinoline-6,7-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 186.139 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 186.139 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 186.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9789610787036613 |
| Inchi | InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3/i2D2,3D2,4D,5D,6D |
| Smiles | [2H]C1=C2C(=C(C(=C1O)O)[2H])C(NC(C2([2H])[2H])([2H])[2H])([2H])C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Carmichaelii (Plant) Rel Props:Source_db:cmaup_ingredients