OSELTAMIVIR CARBOXYLIC ACID

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Synonyms
Molecule Category Free-form
UNII K6106LV5Q8
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key NENPYTRHICXVCS-YNEHKIRRSA-N
Smiles CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(=O)C)C(=O)O
InChI
InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H24N2O4
Molecular Weight 284.35
AlogP -2.01
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 101.65
Molecular species ZWITTERION
Aromatic Rings 0.0
Heavy Atoms 20.0

Cross References

Resources Reference
ChEMBL CHEMBL674
FDA SRS K6106LV5Q8
PDB G39
PubChem 44310478
SureChEMBL SCHEMBL182903
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