N,N'-BIS(3-NITROBENZYLIDENE)CYCLOHEXANE-1,2-DIAMINE

/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 BUVWLXJOISQWFF-JFMUQQRKSA-N
Smiles [O-][N+](=O)c1cccc(\C=N\C2CCCCC2\N=C\c3cccc(c3)[N+](=O)[O-])c1
InChI
InChI=1S/C20H20N4O4/c25-23(26)17-7-3-5-15(11-17)13-21-19-9-1-2-10-20(19)22-14-16-6-4-8-18(12-16)24(27)28/h3-8,11-14,19-20H,1-2,9-10H2/b21-13+,22-14+

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H20N4O4
Molecular Weight 380.4
AlogP 4.74
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 6.0
Polar Surface Area 116.35
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 28.0

Cross References

Resources Reference
ChEMBL CHEMBL2230063
SureChEMBL SCHEMBL4897700
CONTENTS