BETA-AMINOBUTYRIC ACID

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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 OQEBBZSWEGYTPG-UHFFFAOYSA-N
Smiles CC(N)CC(=O)O
InChI
InChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H9NO2
Molecular Weight 103.12
AlogP -3.02
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 63.31
Molecular species ZWITTERION
Aromatic Rings 0.0
Heavy Atoms 7.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Botryotinia fuckeliana
- - - - 40-100

Cross References

Resources Reference
ChEMBL CHEMBL1995111
PubChem 10932
SureChEMBL SCHEMBL44574
CONTENTS