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 RZTCTGXOVXQJOA-UHFFFAOYSA-N
Smiles CCc1ccc(OCCn2ccnc2)cc1
InChI
InChI=1S/C13H16N2O/c1-2-12-3-5-13(6-4-12)16-10-9-15-8-7-14-11-15/h3-8,11H,2,9-10H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H16N2O
Molecular Weight 216.28
AlogP 2.5
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 27.05
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 16.0

Cross References

Resources Reference
ChEMBL CHEMBL1352288
PubChem 867238
SureChEMBL SCHEMBL8685444
ZINC ZINC00431575