N-((6-CHLOROPYRIDIN-3-YL)METHYL)-N-ETHYL-6-METHOXY-1-METHYL-3-NITRO-1,4,5,6-TETRAHYDROPYRIDIN-2-AMINE

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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 GMMJMETZGHJWMB-UHFFFAOYSA-N
Smiles CCN(Cc1ccc(Cl)nc1)C2=C(CCC(OC)N2C)[N+](=O)[O-]
InChI
InChI=1S/C15H21ClN4O3/c1-4-19(10-11-5-7-13(16)17-9-11)15-12(20(21)22)6-8-14(23-3)18(15)2/h5,7,9,14H,4,6,8,10H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H21ClN4O3
Molecular Weight 340.81
AlogP 2.67
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 6.0
Polar Surface Area 74.42
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 23.0

Cross References

Resources Reference
ChEMBL CHEMBL2228947
PubChem 56926171
CONTENTS