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 QTYBAZNGUGMOMK-UHFFFAOYSA-N
Smiles CCN(Cc1ccc(Cl)nc1)C2=C(CN(CC(=O)OC)CN2C)[N+](=O)[O-]
InChI
InChI=1S/C16H22ClN5O4/c1-4-21(8-12-5-6-14(17)18-7-12)16-13(22(24)25)9-20(11-19(16)2)10-15(23)26-3/h5-7H,4,8-11H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H22ClN5O4
Molecular Weight 383.83
AlogP 2.05
Hydrogen Bond Acceptor 8.0
Number of Rotational Bond 8.0
Polar Surface Area 94.73
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 26.0

Cross References

Resources Reference
ChEMBL CHEMBL2228150
PubChem 76311455