Bmcqlkyntfqtrn-uhfffaoysa-
PubChem CID: 11243539
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| Compound Synonyms | BMCQLKYNTFQTRN-UHFFFAOYSA-, InChI=1/C17H19NO4/c1-10(2)13(19)9-12-16(22-5)11-7-6-8-14(21-4)15(11)18(3)17(12)20/h6-8H,1,9H2,2-5H3 |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 523.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,8-dimethoxy-1-methyl-3-(3-methyl-2-oxobut-3-enyl)quinolin-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C17H19NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BMCQLKYNTFQTRN-UHFFFAOYSA-N |
| Fcsp3 | 0.2941176470588235 |
| Logs | -2.139 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.062 |
| Compound Name | Bmcqlkyntfqtrn-uhfffaoysa- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 301.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 301.131 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 301.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8440840363636366 |
| Inchi | InChI=1S/C17H19NO4/c1-10(2)13(19)9-12-16(22-5)11-7-6-8-14(21-4)15(11)18(3)17(12)20/h6-8H,1,9H2,2-5H3 |
| Smiles | CC(=C)C(=O)CC1=C(C2=C(C(=CC=C2)OC)N(C1=O)C)OC |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Orixa Japonica (Plant) Rel Props:Source_db:cmaup_ingredients