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 MWLKKCRDRIEGLU-UHFFFAOYSA-N
Smiles C1ON=C(c2ccccc2)c3ccccc13
InChI
InChI=1S/C14H11NO/c1-2-6-11(7-3-1)14-13-9-5-4-8-12(13)10-16-15-14/h1-9H,10H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H11NO
Molecular Weight 209.24
AlogP 3.09
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 21.59
Heavy Atoms 16.0

Cross References

Resources Reference
ChEMBL CHEMBL2272294
PubChem 269835
ZINC ZINC01703257