Neoselaginellic Acid
PubChem CID: 44179585
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| Compound Synonyms | neoselaginellic acid, Neoselaginellate, CHEMBL564690, 1158820-19-9 |
|---|---|
| Topological Polar Surface Area | 60.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 500.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (E)-4-[(3S)-3-[2-(dimethylamino)phenyl]-1-methyl-2-oxopyrrolidin-3-yl]-2-methylbut-2-enoic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Is Pains | False |
| Molecular Formula | C18H24N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HVGGIBSRIUYNNK-FUNAXGEOSA-N |
| Fcsp3 | 0.4444444444444444 |
| Rotatable Bond Count | 5.0 |
| Compound Name | Neoselaginellic Acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 316.179 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 316.179 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 316.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.98142967826087 |
| Inchi | InChI=1S/C18H24N2O3/c1-13(16(21)22)9-10-18(11-12-20(4)17(18)23)14-7-5-6-8-15(14)19(2)3/h5-9H,10-12H2,1-4H3,(H,21,22)/b13-9+/t18-/m0/s1 |
| Smiles | C/C(=C\C[C@]1(CCN(C1=O)C)C2=CC=CC=C2N(C)C)/C(=O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Selaginella Moellendorffii (Plant) Rel Props:Source_db:cmaup_ingredients