methyl 4-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]butanoate
PubChem CID: 122190817
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL3618113 |
|---|---|
| Topological Polar Surface Area | 84.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 369.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 4-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]butanoate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Is Pains | False |
| Molecular Formula | C15H19NO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XNOBKDCGNGFVSV-SOFGYWHQSA-N |
| Fcsp3 | 0.3333333333333333 |
| Rotatable Bond Count | 8.0 |
| Compound Name | methyl 4-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]butanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 293.126 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 293.126 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 293.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.183206371428571 |
| Inchi | InChI=1S/C15H19NO5/c1-20-13-10-11(5-7-12(13)17)6-8-14(18)16-9-3-4-15(19)21-2/h5-8,10,17H,3-4,9H2,1-2H3,(H,16,18)/b8-6+ |
| Smiles | COC1=C(C=CC(=C1)/C=C/C(=O)NCCCC(=O)OC)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acorus Tatarinowii (Plant) Rel Props:Source_db:cmaup_ingredients