(+/-)-TRANS-7-BROMO-8-HYDROXY-CIS-3-OXABICYCLO[4.3.0]NONAN-2-ONE

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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 KHADWIKIDCQYSF-VWDOSNQTSA-N
Smiles O[C@@H]1C[C@H]2[C@H](COC2=O)C[C@H]1Br
InChI
InChI=1S/C8H11BrO3/c9-6-1-4-3-12-8(11)5(4)2-7(6)10/h4-7,10H,1-3H2/t4-,5-,6+,7+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H11BrO3
Molecular Weight 235.08
AlogP 0.74
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Polar Surface Area 46.53
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 12.0

Cross References

Resources Reference
ChEMBL CHEMBL2228346
PubChem 53342410
CONTENTS