N'-(4-(METHYLTHIO)BENZYLIDENE)ISONICOTINOHYDRAZIDE

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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 IUQQGVMRVCDRSZ-MHWRWJLKSA-N
Smiles CSc1ccc(\C=N\NC(=O)c2ccncc2)cc1
InChI
InChI=1S/C14H13N3OS/c1-19-13-4-2-11(3-5-13)10-16-17-14(18)12-6-8-15-9-7-12/h2-10H,1H3,(H,17,18)/b16-10+

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H13N3OS
Molecular Weight 271.34
AlogP 2.07
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 79.65
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 19.0

Cross References

Resources Reference
ChEMBL CHEMBL2236630
PubChem 5847302
ZINC ZINC02232166
CONTENTS