(-)-METHYL SHIKIMATE

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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 MTZZIRVSGBFESI-NJUXHZRNSA-N
Smiles COC(=O)C1=C[C@@H](O)[C@@H](O)[C@H](C)C1
InChI
InChI=1S/C9H14O4/c1-5-3-6(9(12)13-2)4-7(10)8(5)11/h4-5,7-8,10-11H,3H2,1-2H3/t5-,7-,8+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H14O4
Molecular Weight 186.21
AlogP 0.36
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 66.76
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 13.0

Cross References

Resources Reference
ChEMBL CHEMBL2262258
PubChem 76319440
CONTENTS