1-(5-(4-((1-(4-NITROBENZYL)-1H-1,2,3-TRIAZOL-4-YL)METHOXY)-3-METHOXYPHENYL)-3-(4-((1-(4-NITROBENZYL)-1H-1,2,3-TRIAZOL-4-YL)METHOXY)PHENYL)-4,5-DIHYDROPYRAZOL-1-YL)ETHANONE

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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 PHTNJCXQBYHDDW-UHFFFAOYSA-N
Smiles COc1cc(ccc1Oc2cn(Cc3ccc(cc3)[N+](=O)[O-])nn2)C4CC(=NN4C(=O)C)c5ccc(OCc6cn(Cc7ccc(cc7)[N+](=O)[O-])nn6)cc5
InChI
InChI=1S/C37H32N10O8/c1-24(48)45-34(28-9-16-35(36(17-28)53-2)55-37-22-44(42-39-37)20-26-5-12-31(13-6-26)47(51)52)18-33(40-45)27-7-14-32(15-8-27)54-23-29-21-43(41-38-29)19-25-3-10-30(11-4-25)46(49)50/h3-17,21-22,34H,18-20,23H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C37H32N10O8
Molecular Weight 744.71
AlogP 5.94
Hydrogen Bond Acceptor 13.0
Number of Rotational Bond 14.0
Polar Surface Area 213.42
Molecular species NEUTRAL
Aromatic Rings 6.0
Heavy Atoms 55.0

Cross References

Resources Reference
ChEMBL CHEMBL2298293
PubChem 76327751
CONTENTS