methyl 2-[(1S)-1,2-dimethoxy-2-oxoethyl]-1-methyl-4-oxoquinoline-3-carboxylate
PubChem CID: 163025352
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| Topological Polar Surface Area | 82.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 541.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | methyl 2-[(1S)-1,2-dimethoxy-2-oxoethyl]-1-methyl-4-oxoquinoline-3-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C16H17NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DOCMSFVZGDFQKA-AWEZNQCLSA-N |
| Fcsp3 | 0.3125 |
| Logs | -2.994 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.044 |
| Compound Name | methyl 2-[(1S)-1,2-dimethoxy-2-oxoethyl]-1-methyl-4-oxoquinoline-3-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 319.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 319.106 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 319.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.307879730434783 |
| Inchi | InChI=1S/C16H17NO6/c1-17-10-8-6-5-7-9(10)13(18)11(15(19)22-3)12(17)14(21-2)16(20)23-4/h5-8,14H,1-4H3/t14-/m0/s1 |
| Smiles | CN1C2=CC=CC=C2C(=O)C(=C1[C@@H](C(=O)OC)OC)C(=O)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cephalotaxus Mannii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Galium Aparine (Plant) Rel Props:Source_db:cmaup_ingredients