4H-3,1-Benzoxazin-4-one, 6-hydroxy-2-((1E)-2-(4-hydroxyphenyl)ethenyl)-
PubChem CID: 5321249
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| Compound Synonyms | 78164-38-2, 4H-3,1-Benzoxazin-4-one, 6-hydroxy-2-((1E)-2-(4-hydroxyphenyl)ethenyl)- |
|---|---|
| Topological Polar Surface Area | 79.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 451.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-hydroxy-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-3,1-benzoxazin-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C16H11NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MWMMPGDUPHYPAA-FPYGCLRLSA-N |
| Fcsp3 | 0.0 |
| Logs | -3.166 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.049 |
| Compound Name | 4H-3,1-Benzoxazin-4-one, 6-hydroxy-2-((1E)-2-(4-hydroxyphenyl)ethenyl)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 281.069 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 281.069 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 281.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C16H11NO4/c18-11-4-1-10(2-5-11)3-8-15-17-14-7-6-12(19)9-13(14)16(20)21-15/h1-9,18-19H/b8-3+ |
| Smiles | C1=CC(=CC=C1/C=C/C2=NC3=C(C=C(C=C3)O)C(=O)O2)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Avena Sativa (Plant) Rel Props:Source_db:cmaup_ingredients