N'-(3-(METHYLTHIO)BENZYLIDENE)-3,5-DINITROBENZOHYDRAZIDE

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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 QEDZVKCGOYZUPW-CXUHLZMHSA-N
Smiles CSc1cccc(\C=N\NC(=O)c2cc(cc(c2)[N+](=O)[O-])[N+](=O)[O-])c1
InChI
InChI=1S/C15H12N4O5S/c1-25-14-4-2-3-10(5-14)9-16-17-15(20)11-6-12(18(21)22)8-13(7-11)19(23)24/h2-9H,1H3,(H,17,20)/b16-9+

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H12N4O5S
Molecular Weight 360.34
AlogP 3.01
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 158.39
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 25.0

Cross References

Resources Reference
ChEMBL CHEMBL2236523
PubChem 76322594
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