Jatropham
PubChem CID: 3080808
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| Compound Synonyms | JATROPHAM, 50656-76-3, 5-Hydroxy-3-methyl-3-pyrrolin-2-one, (2R)-2-hydroxy-4-methyl-1,2-dihydropyrrol-5-one, DTXSID60198699, 2H-Pyrrol-2-one, 1,5-dihydro-5-hydroxy-3-methyl-, (R)-, (R)-5-hydroxy-3-methyl-1,5-dihydro-2H-pyrrol-2-one, SCHEMBL9930185, DTXCID70121190, AKOS006327914 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 49.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC1 |
| Deep Smiles | O[C@H]NC=O)C=C5)C |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Pyrrolines |
| Scaffold Graph Node Level | OC1CCCN1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 151.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2R)-2-hydroxy-4-methyl-1,2-dihydropyrrol-5-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | -0.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H7NO2 |
| Scaffold Graph Node Bond Level | O=C1C=CCN1 |
| Inchi Key | DORDKUBCRPNETF-SCSAIBSYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | jatropham |
| Esol Class | Very soluble |
| Functional Groups | CC1=C[C@@H](O)NC1=O |
| Compound Name | Jatropham |
| Exact Mass | 113.048 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 113.048 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 113.11 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C5H7NO2/c1-3-2-4(7)6-5(3)8/h2,4,7H,1H3,(H,6,8)/t4-/m1/s1 |
| Smiles | CC1=C[C@H](NC1=O)O |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Lilium Candidum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/25504804