N-(3-MERCAPTO-5-(NAPHTHALEN-1-YL)-4H-1,2,4-TRIAZOL-4-YL)-3-NITROBENZAMIDE

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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 NOZTXKPOILRNQZ-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1cccc(c1)C(=O)Nn2c(S)nnc2c3cccc4ccccc34
InChI
InChI=1S/C19H13N5O3S/c25-18(13-7-3-8-14(11-13)24(26)27)22-23-17(20-21-19(23)28)16-10-4-6-12-5-1-2-9-15(12)16/h1-11H,(H,21,28)(H,22,25)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H13N5O3S
Molecular Weight 391.4
AlogP 3.86
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 144.42
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 28.0

Cross References

Resources Reference
ChEMBL CHEMBL2238108
PubChem 76326297
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