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 TZJOKVVIZWIMLJ-UHFFFAOYSA-N
Smiles Ic1cccc(c1)C2=NOCc3ccccc23
InChI
InChI=1S/C14H10INO/c15-12-6-3-5-10(8-12)14-13-7-2-1-4-11(13)9-17-16-14/h1-8H,9H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H10INO
Molecular Weight 335.14
AlogP 3.67
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 21.59
Heavy Atoms 17.0

Cross References

Resources Reference
ChEMBL CHEMBL2272297
PubChem 76323437