2,3-dimethoxy-6-[[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]benzoic acid
PubChem CID: 163000392
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| Topological Polar Surface Area | 77.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 559.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 2,3-dimethoxy-6-[[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]benzoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C21H23NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OBMCYABEWGVSQB-HNNXBMFYSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -4.478 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.02 |
| Compound Name | 2,3-dimethoxy-6-[[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]benzoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 385.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 385.153 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 385.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.714422057142858 |
| Inchi | InChI=1S/C21H23NO6/c1-22-7-6-12-9-17-18(28-11-27-17)10-14(12)15(22)8-13-4-5-16(25-2)20(26-3)19(13)21(23)24/h4-5,9-10,15H,6-8,11H2,1-3H3,(H,23,24)/t15-/m0/s1 |
| Smiles | CN1CCC2=CC3=C(C=C2[C@@H]1CC4=C(C(=C(C=C4)OC)OC)C(=O)O)OCO3 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Imperata Cylindrica (Plant) Rel Props:Source_db:cmaup_ingredients