2-(1,3-Dihydroxypropan-2-yl)-1,1-dimethyl-3,4-dihydroisoquinoline-6,7-diol
PubChem CID: 5316770
Connections displayed (default: 10).
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| Topological Polar Surface Area | 84.2 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 306.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(1,3-dihydroxypropan-2-yl)-1,1-dimethyl-3,4-dihydroisoquinoline-6,7-diol |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Molecular Formula | C14H21NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LDGAGXLAAMIOGV-UHFFFAOYSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -2.665 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.131 |
| Compound Name | 2-(1,3-Dihydroxypropan-2-yl)-1,1-dimethyl-3,4-dihydroisoquinoline-6,7-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 267.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 267.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 267.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7724488105263154 |
| Inchi | InChI=1S/C14H21NO4/c1-14(2)11-6-13(19)12(18)5-9(11)3-4-15(14)10(7-16)8-17/h5-6,10,16-19H,3-4,7-8H2,1-2H3 |
| Smiles | CC1(C2=CC(=C(C=C2CCN1C(CO)CO)O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aristolochia Arcuata (Plant) Rel Props:Source_db:cmaup_ingredients