PINOLIDE

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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 KQJGPGHQDDZVHJ-KWMQPODMSA-N
Smiles CCC[C@H]1OC(=O)[C@@H](O)CC\C=C\[C@@H](O)[C@@H]1O
InChI
InChI=1S/C12H20O5/c1-2-5-10-11(15)8(13)6-3-4-7-9(14)12(16)17-10/h3,6,8-11,13-15H,2,4-5,7H2,1H3/b6-3+/t8-,9+,10-,11+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H20O5
Molecular Weight 244.28
AlogP 0.88
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 86.99
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 17.0

Cross References

Resources Reference
ChEMBL CHEMBL2229360
PubChem 26500989
ZINC ZINC15274358
CONTENTS