3-[(E,3R)-3-hydroxybut-1-enyl]isochromen-1-one
PubChem CID: 44575579
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL479324 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 330.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 3-[(E,3R)-3-hydroxybut-1-enyl]isochromen-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C13H12O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DTXUIAMWHHGGPB-XCODYQFDSA-N |
| Fcsp3 | 0.1538461538461538 |
| Logs | -3.128 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.683 |
| Compound Name | 3-[(E,3R)-3-hydroxybut-1-enyl]isochromen-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 216.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 216.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 216.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.0907631999999996 |
| Inchi | InChI=1S/C13H12O3/c1-9(14)6-7-11-8-10-4-2-3-5-12(10)13(15)16-11/h2-9,14H,1H3/b7-6+/t9-/m1/s1 |
| Smiles | C[C@H](/C=C/C1=CC2=CC=CC=C2C(=O)O1)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Dracunculus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all