Methyl 3,4-dimethoxy-10-nitrophenanthrene-1-carboxylate
PubChem CID: 5320068
Connections displayed (default: 10).
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| Topological Polar Surface Area | 90.6 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 506.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 3,4-dimethoxy-10-nitrophenanthrene-1-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C18H15NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SJFUNPNDPBAPCB-UHFFFAOYSA-N |
| Fcsp3 | 0.1666666666666666 |
| Logs | -6.436 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.408 |
| Compound Name | Methyl 3,4-dimethoxy-10-nitrophenanthrene-1-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 341.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 341.09 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 341.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.5920778 |
| Inchi | InChI=1S/C18H15NO6/c1-23-14-9-12(18(20)25-3)15-13(19(21)22)8-10-6-4-5-7-11(10)16(15)17(14)24-2/h4-9H,1-3H3 |
| Smiles | COC1=C(C2=C(C(=C1)C(=O)OC)C(=CC3=CC=CC=C32)[N+](=O)[O-])OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Akebia Quinata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aristolochia Debilis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Aristolochia Manshuriensis (Plant) Rel Props:Source_db:cmaup_ingredients