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 ZJGKYLNHVBVWPO-UHFFFAOYSA-N
Smiles Nn1c(Sc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])nnc1c3ccccc3
InChI
InChI=1S/C14H10N6O4S/c15-18-13(9-4-2-1-3-5-9)16-17-14(18)25-12-7-6-10(19(21)22)8-11(12)20(23)24/h1-8H,15H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H10N6O4S
Molecular Weight 358.33
AlogP 3.08
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 173.67
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 25.0

Cross References

Resources Reference
ChEMBL CHEMBL2261751
PubChem 15854351