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 VDMMFAOUINDEGC-UFBFGSQYSA-N
Smiles C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChI
InChI=1S/C14H15N3O2/c1-8-13(18)17-12(14(19)16-8)6-9-7-15-11-5-3-2-4-10(9)11/h2-5,7-8,12,15H,6H2,1H3,(H,16,19)(H,17,18)/t8-,12-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H15N3O2
Molecular Weight 257.29
AlogP 0.94
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 73.98
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 19.0
Assay Description Organism Bioactivity Reference
Antioxidant activity assessed as ABTS radical scavenging activity at 2 mg/ml after 5 min by spectrophotometric analysis None 54.6 %

Cross References

Resources Reference
ChEMBL CHEMBL2031511
PubChem 15563754