methyl 2-[(10S)-8,10-dimethoxy-12-oxo-4,11-dioxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-10-yl]acetate
PubChem CID: 636964
Connections displayed (default: 10).
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| Topological Polar Surface Area | 97.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 470.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | methyl 2-[(10S)-8,10-dimethoxy-12-oxo-4,11-dioxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-10-yl]acetate |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C14H13NO7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FPEQNAFKRZGYPH-AWEZNQCLSA-N |
| Fcsp3 | 0.3571428571428571 |
| Logs | -3.208 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.143 |
| Compound Name | methyl 2-[(10S)-8,10-dimethoxy-12-oxo-4,11-dioxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-10-yl]acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 307.069 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 307.069 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 307.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.316226872727273 |
| Inchi | InChI=1S/C14H13NO7/c1-18-8(16)6-14(20-3)9-10(13(17)22-14)15-12-7(4-5-21-12)11(9)19-2/h4-5H,6H2,1-3H3/t14-/m0/s1 |
| Smiles | COC1=C2C=COC2=NC3=C1[C@@](OC3=O)(CC(=O)OC)OC |
| Nring | 3.0 |
| 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