7-(2-CARBOXY-5,6-DIHYDROIMIDAZO[1,2-A]PYRAZIN-7(8H)-YL)-1,4-DIHYDRO-1-(4-FLUOROPHENYL)-6-NITRO-4-OXOQUINOLINE-3-CARBOXYLIC ACID

/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 OBSKTKRIERLRFS-UHFFFAOYSA-N
Smiles OC(=O)C1=CN(c2ccc(F)cc2)c3cc(N4CCn5cc(nc5C4)C(=O)O)c(cc3C1=O)[N+](=O)[O-]
InChI
InChI=1S/C23H16FN5O7/c24-12-1-3-13(4-2-12)28-9-15(22(31)32)21(30)14-7-19(29(35)36)18(8-17(14)28)26-5-6-27-10-16(23(33)34)25-20(27)11-26/h1-4,7-10H,5-6,11H2,(H,31,32)(H,33,34)

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H16FN5O7
Molecular Weight 493.4
AlogP 2.76
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 161.79
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 36.0

Cross References

Resources Reference
ChEMBL CHEMBL516998
PubChem 25199462
CONTENTS