1-TERT-BUTYL-7-(2-CARBOXY-5,6-DIHYDROIMIDAZO[1,2-A]PYRAZIN-7(8H)-YL)-6-NITRO-4-OXO-1,4-DIHYDROQUINOLINE-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 SAQISICPZYKVIZ-UHFFFAOYSA-N
Smiles CC(C)(C)N1C=C(C(=O)O)C(=O)c2cc(c(cc12)N3CCn4cc(nc4C3)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C21H21N5O7/c1-21(2,3)25-8-12(19(28)29)18(27)11-6-16(26(32)33)15(7-14(11)25)23-4-5-24-9-13(20(30)31)22-17(24)10-23/h6-9H,4-5,10H2,1-3H3,(H,28,29)(H,30,31)

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H21N5O7
Molecular Weight 455.42
AlogP 1.89
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 2.0
Heavy Atoms 33.0

Cross References

Resources Reference
ChEMBL CHEMBL463237
PubChem 25199463
CONTENTS