(1Z)-1-butylidene-8-hydroxyisochromen-4-one
PubChem CID: 5315862
Connections displayed (default: 10).
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 296.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (1Z)-1-butylidene-8-hydroxyisochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C13H14O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MPUFGOPEVKRAGE-GHXNOFRVSA-N |
| Fcsp3 | 0.3076923076923077 |
| Logs | -3.143 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.703 |
| Compound Name | (1Z)-1-butylidene-8-hydroxyisochromen-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 218.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 218.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.1593623999999996 |
| Inchi | InChI=1S/C13H14O3/c1-2-3-7-12-13-9(11(15)8-16-12)5-4-6-10(13)14/h4-7,14H,2-3,8H2,1H3/b12-7- |
| Smiles | CCC/C=C\1/C2=C(C=CC=C2O)C(=O)CO1 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fritillaria Delavayi (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Fritillaria Przewalskii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients