(2S)-2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID: 68789148
Connections displayed (default: 10).
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| Topological Polar Surface Area | 116.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 500.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]-3-(4-hydroxyphenyl)propanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C19H19NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RWAXPZCUFIKMTQ-HNNXBMFYSA-N |
| Fcsp3 | 0.1578947368421052 |
| Logs | -2.236 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.401 |
| Compound Name | (2S)-2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]-3-(4-hydroxyphenyl)propanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 357.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 357.121 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 357.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.8251828615384613 |
| Inchi | InChI=1S/C19H19NO6/c1-26-17-11-13(4-8-16(17)22)5-9-18(23)20-15(19(24)25)10-12-2-6-14(21)7-3-12/h2-9,11,15,21-22H,10H2,1H3,(H,20,23)(H,24,25)/t15-/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)C=CC(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Prunus Salicina (Plant) Rel Props:Source_db:cmaup_ingredients