7-(4-((BENZO[D][1,3]DIOXOL-5-YL)METHYL)PIPERAZIN-1-YL)-1-TERT-BUTYL-1,4-DIHYDRO-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 FCEDNGYTLMYHBA-UHFFFAOYSA-N
Smiles CC(C)(C)N1C=C(C(=O)O)C(=O)c2cc(c(cc12)N3CCN(Cc4ccc5OCOc5c4)CC3)[N+](=O)[O-]
InChI
InChI=1S/C26H28N4O7/c1-26(2,3)29-14-18(25(32)33)24(31)17-11-21(30(34)35)20(12-19(17)29)28-8-6-27(7-9-28)13-16-4-5-22-23(10-16)37-15-36-22/h4-5,10-12,14H,6-9,13,15H2,1-3H3,(H,32,33)

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H28N4O7
Molecular Weight 508.52
AlogP 0.42
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 128.37
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 37.0

Cross References

Resources Reference
ChEMBL CHEMBL516548
PubChem 25198951
CONTENTS