N'-(2-CHLOROPROPANOYL)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 NRNSLTHMFYLYAA-UHFFFAOYSA-N
Smiles CC(Cl)C(=O)NNC(=O)c1ccncc1
InChI
InChI=1S/C9H10ClN3O2/c1-6(10)8(14)12-13-9(15)7-2-4-11-5-3-7/h2-6H,1H3,(H,12,14)(H,13,15)

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H10ClN3O2
Molecular Weight 227.65
AlogP 0.07
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 71.09
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 15.0

Cross References

Resources Reference
ChEMBL CHEMBL2236626
PubChem 76318960
CONTENTS