4-(4-CHLORO-7-(PIPERIDIN-1-YL)-1,8-NAPHTHYRIDIN-2-YL)MORPHOLINE

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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 PADPVLPWJADYKG-UHFFFAOYSA-N
Smiles Clc1cc(nc2nc(ccc12)N3CCCCC3)N4CCOCC4
InChI
InChI=1S/C17H21ClN4O/c18-14-12-16(22-8-10-23-11-9-22)20-17-13(14)4-5-15(19-17)21-6-2-1-3-7-21/h4-5,12H,1-3,6-11H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H21ClN4O
Molecular Weight 332.83
AlogP 3.73
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 2.0
Polar Surface Area 41.49
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 23.0

Cross References

Resources Reference
ChEMBL CHEMBL2263580
PubChem 478026
CONTENTS