5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-benzodioxole
PubChem CID: 5471110
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| Compound Synonyms | NSC708793, SCHEMBL3674336, CHEMBL4173994, NSC-708793 |
|---|---|
| Topological Polar Surface Area | 27.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 307.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-benzodioxole |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Molecular Formula | C16H14O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ILVCMPNWTZNQMO-NSCUHMNNSA-N |
| Fcsp3 | 0.125 |
| Logs | -5.185 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.876 |
| Compound Name | 5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-benzodioxole |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 254.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 254.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 254.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.7603354210526305 |
| Inchi | InChI=1S/C16H14O3/c1-17-14-7-4-12(5-8-14)2-3-13-6-9-15-16(10-13)19-11-18-15/h2-10H,11H2,1H3/b3-2+ |
| Smiles | COC1=CC=C(C=C1)/C=C/C2=CC3=C(C=C2)OCO3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gnetum Ula (Plant) Rel Props:Source_db:cmaup_ingredients