NEREISTOXIN MONOXIDE HYDROGEN OXALATE

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Molecule Category Salt-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 LXMKZCIQMYBTAO-UHFFFAOYSA-N
Smiles CN(C)C1CS[S+]([O-])C1.OC(=O)C(=O)O
InChI
InChI=1S/C5H11NOS2.C2H2O4/c1-6(2)5-3-8-9(7)4-5;3-1(4)2(5)6/h5H,3-4H2,1-2H3;(H,3,4)(H,5,6)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H13NO5S2
Molecular Weight 255.31
AlogP 0.58
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 64.82
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 9.0

Cross References

Resources Reference
ChEMBL CHEMBL2270411
PubChem 76312443
CONTENTS