8,9-Dimethoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid
PubChem CID: 5319403
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| Topological Polar Surface Area | 120.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 594.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8,9-dimethoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C18H13NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MGDVQIQTGYINCS-UHFFFAOYSA-N |
| Fcsp3 | 0.1666666666666666 |
| Logs | -4.188 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.216 |
| Compound Name | 8,9-Dimethoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 371.064 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 371.064 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 371.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.166120303703704 |
| Inchi | InChI=1S/C18H13NO8/c1-24-12-4-3-8-9(16(12)25-2)5-11(19(22)23)14-10(18(20)21)6-13-17(15(8)14)27-7-26-13/h3-6H,7H2,1-2H3,(H,20,21) |
| Smiles | COC1=C(C2=CC(=C3C(=CC4=C(C3=C2C=C1)OCO4)C(=O)O)[N+](=O)[O-])OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gentiana Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all