4-Allyloxycoumarin
PubChem CID: 5133468
Connections displayed (default: 10).
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| Compound Synonyms | 4-ALLYLOXYCOUMARIN, 31005-07-9, 4-prop-2-enoxychromen-2-one, 2H-1-Benzopyran-2-one, 4-(2-propen-1-yloxy)-, ST060206, CHEMBL1957180, 4-Allyloxy-cumarin, 4-Allyloxycoumarin, AldrichCPR, SCHEMBL8515316, DTXSID10408639, LWRKLYVFSHDLMU-UHFFFAOYSA-N, BDBM50366104, AKOS024283075 |
|---|---|
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 293.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P00915, P00918, Q16790, O43570 |
| Iupac Name | 4-prop-2-enoxychromen-2-one |
| Prediction Hob | 1.0 |
| Target Id | NPT947, NPT948, NPT949 |
| Xlogp | 2.2 |
| Molecular Formula | C12H10O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LWRKLYVFSHDLMU-UHFFFAOYSA-N |
| Fcsp3 | 0.0833333333333333 |
| Logs | -2.967 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.731 |
| Compound Name | 4-Allyloxycoumarin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 202.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 202.063 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 202.21 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.176529133333333 |
| Inchi | InChI=1S/C12H10O3/c1-2-7-14-11-8-12(13)15-10-6-4-3-5-9(10)11/h2-6,8H,1,7H2 |
| Smiles | C=CCOC1=CC(=O)OC2=CC=CC=C21 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ballota Lanata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Derris Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Eucalyptus Ovata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Gentiana Arisanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Solanum Dulcamara (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all