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 QWJHVMSXHMGPSO-TWGQIWQCSA-N
Smiles CS\C(=C/[N+](=O)[O-])\N(C)CC1CCOC1
InChI
InChI=1S/C9H16N2O3S/c1-10(5-8-3-4-14-7-8)9(15-2)6-11(12)13/h6,8H,3-5,7H2,1-2H3/b9-6-

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H16N2O3S
Molecular Weight 232.3
AlogP 1.02
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 5.0
Polar Surface Area 83.59
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 15.0

Cross References

Resources Reference
ChEMBL CHEMBL2269259
PubChem 15278159
SureChEMBL SCHEMBL8549157