Methyl 6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylate
PubChem CID: 85790593
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 90.6 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 520.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C17H11NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RBGIJIJFPKZIDT-UHFFFAOYSA-N |
| Fcsp3 | 0.1176470588235294 |
| Logs | -6.933 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.34 |
| Compound Name | Methyl 6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 325.059 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 325.059 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 325.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.559977866666666 |
| Inchi | InChI=1S/C17H11NO6/c1-22-17(19)11-7-13-16(24-8-23-13)15-10-5-3-2-4-9(10)6-12(14(11)15)18(20)21/h2-7H,8H2,1H3 |
| Smiles | COC(=O)C1=CC2=C(C3=C1C(=CC4=CC=CC=C43)[N+](=O)[O-])OCO2 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aristolochia Manshuriensis (Plant) Rel Props:Source_db:cmaup_ingredients