(2S)-2-hydroxy-1-(3-phenylpropanoyl)-2H-pyrrol-5-one
PubChem CID: 102442767
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4103076 |
|---|---|
| Topological Polar Surface Area | 57.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 332.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-hydroxy-1-(3-phenylpropanoyl)-2H-pyrrol-5-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C13H13NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PXEVZSYBBRKIJW-LBPRGKRZSA-N |
| Fcsp3 | 0.2307692307692307 |
| Logs | -2.07 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.882 |
| Compound Name | (2S)-2-hydroxy-1-(3-phenylpropanoyl)-2H-pyrrol-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 231.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 231.09 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 231.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.215932670588235 |
| Inchi | InChI=1S/C13H13NO3/c15-11(14-12(16)8-9-13(14)17)7-6-10-4-2-1-3-5-10/h1-5,8-9,12,16H,6-7H2/t12-/m0/s1 |
| Smiles | C1=CC=C(C=C1)CCC(=O)N2[C@H](C=CC2=O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acanthosyris Paulo-Alvinii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aglaia Perviridis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ardisia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Betula Alnoides (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Oocystis Polymorpha (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Phoebe Grandis (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Piper Sarmentosum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Rubus Pileatus (Plant) Rel Props:Source_db:cmaup_ingredients