5,6-DIPHENYL-7-P-TOLYLBENZO[H][1,2,4]TRIAZOLO[3,4-A][2,6]NAPHTHYRIDIN-3(2H)-THIONE

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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 SWUOOOKORMXLPL-UHFFFAOYSA-N
Smiles Cc1ccc(cc1)c2nc3ccccc3c4C5=NNC(=S)N5C(=C(c6ccccc6)c24)c7ccccc7
InChI
InChI=1S/C32H22N4S/c1-20-16-18-22(19-17-20)29-28-26(21-10-4-2-5-11-21)30(23-12-6-3-7-13-23)36-31(34-35-32(36)37)27(28)24-14-8-9-15-25(24)33-29/h2-19H,1H3,(H,35,37)

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H22N4S
Molecular Weight 494.61
AlogP 7.64
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 72.61
Molecular species ACID
Aromatic Rings 5.0
Heavy Atoms 37.0

Cross References

Resources Reference
ChEMBL CHEMBL2299345
PubChem 76327849
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