S-(-)-N-trans-Feruloyl normetanephrine
PubChem CID: 102169551
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| Compound Synonyms | S-(-)-N-trans-Feruloyl normetanephrine, 2705170-78-9, HY-N12111, (7'S)-N-trans-Feruloylnormetanephrine, DA-67336, CS-0891833, E89044, (7 inverted exclamation mark S)-N-TRANS-FERULOYLNORMETANEPHRINE |
|---|---|
| Topological Polar Surface Area | 108.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 471.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (E)-N-[(2S)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C19H21NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UTMBJMONAMBFJU-KZJSRBBCSA-N |
| Fcsp3 | 0.2105263157894736 |
| Logs | -2.868 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.156 |
| Compound Name | S-(-)-N-trans-Feruloyl normetanephrine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 359.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 359.137 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 359.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.245482061538462 |
| Inchi | InChI=1S/C19H21NO6/c1-25-17-9-12(3-6-14(17)21)4-8-19(24)20-11-16(23)13-5-7-15(22)18(10-13)26-2/h3-10,16,21-23H,11H2,1-2H3,(H,20,24)/b8-4+/t16-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)/C=C/C(=O)NC[C@H](C2=CC(=C(C=C2)O)OC)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Portulaca Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients