Synonyms
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 IGONFFFOEMASIA-UHFFFAOYSA-N
Smiles NC1=CC(=O)C(=O)c2ccccc12
InChI
InChI=1S/C10H7NO2/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5H,11H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H7NO2
Molecular Weight 173.17
AlogP 0.55
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 0.0
Polar Surface Area 60.16
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 13.0
Assay Description Organism Bioactivity Reference
Cytotoxicity against Homo sapiens (human) MG63 cells assessed as reduction of cell survival after 48 hr by MTT assay Homo sapiens 24600.0 nM
Cytotoxicity against Homo sapiens (human) MCF7 cells assessed as reduction of cell survival after 48 hr by MTT assay Homo sapiens 14800.0 nM
Cytotoxicity against Homo sapiens (human) HepG2 cells assessed as reduction of cell survival after 48 hr by MTT assay Homo sapiens 15680.0 nM

Cross References

Resources Reference
ChEMBL CHEMBL60824
PubChem 72908
SureChEMBL SCHEMBL422308