3,4-Dimethoxy-2-(5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline-6-carbonyl)benzoic acid
PubChem CID: 101390624
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| Topological Polar Surface Area | 112.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 669.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,4-dimethoxy-2-(5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline-6-carbonyl)benzoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C20H17NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NBOTTWLKXJZDSZ-UHFFFAOYSA-N |
| Fcsp3 | 0.25 |
| Logs | -3.717 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.257 |
| Compound Name | 3,4-Dimethoxy-2-(5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline-6-carbonyl)benzoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 399.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 399.095 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 399.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6404078965517246 |
| Inchi | InChI=1S/C20H17NO8/c1-26-13-4-3-11(20(24)25)16(17(13)27-2)19(23)21-6-5-10-7-14-15(29-9-28-14)8-12(10)18(21)22/h3-4,7-8H,5-6,9H2,1-2H3,(H,24,25) |
| Smiles | COC1=C(C(=C(C=C1)C(=O)O)C(=O)N2CCC3=CC4=C(C=C3C2=O)OCO4)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Meconopsis Punicea (Plant) Rel Props:Source_db:cmaup_ingredients