BLASTADIN S

/static/temp/default.svg Search structure
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 QSDNSVYJGONIFW-ZNIXKSQXSA-N
Smiles CN(CC[C@H](N)CC(=O)N[C@H]1CC[C@@H](O[C@@H]1C(=O)O)N2C=CC(=NC2=O)N)C(=N)N
InChI
InChI=1S/C17H28N8O5/c1-24(16(20)21)6-4-9(18)8-12(26)22-10-2-3-13(30-14(10)15(27)28)25-7-5-11(19)23-17(25)29/h5,7,9-10,13-14H,2-4,6,8,18H2,1H3,(H3,20,21)(H,22,26)(H,27,28)(H2,19,23,29)/t9-,10-,13+,14-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H28N8O5
Molecular Weight 424.45
AlogP -5.5
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 9.0
Polar Surface Area 213.45
Molecular species ZWITTERION
Aromatic Rings 0.0
Heavy Atoms 30.0

Cross References

Resources Reference
ChEMBL CHEMBL2228646
PubChem 42626766
CONTENTS