TETRALONE-4-O-BETA-D-GLUCOPYRANOSIDE

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Molecule Category Free-form
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 RRWGQAMZCVWION-RCZWDNKTSA-N
Smiles OC[C@H]1O[C@@H](O[C@H]2CCC(=O)c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O
InChI
InChI=1S/C16H20O7/c17-7-12-13(19)14(20)15(21)16(23-12)22-11-6-5-10(18)8-3-1-2-4-9(8)11/h1-4,11-17,19-21H,5-7H2/t11-,12+,13+,14-,15+,16+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H20O7
Molecular Weight 324.33
AlogP -0.5
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 116.45
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 23.0

Cross References

Resources Reference
ChEMBL CHEMBL2281751
PubChem 21577027
CONTENTS