12-(3-(N,N-DIMETHYLAMINO)PROPYL)-12(H)-PYRIDO[2,4-E]QUINO[3,4-B][1,4]THIAZINE

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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 DTRJJUHICNSIKK-UHFFFAOYSA-N
Smiles CN(C)CCCN1c2cccnc2Sc3cnc4ccccc4c13
InChI
InChI=1S/C19H20N4S/c1-22(2)11-6-12-23-16-9-5-10-20-19(16)24-17-13-21-15-8-4-3-7-14(15)18(17)23/h3-5,7-10,13H,6,11-12H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H20N4S
Molecular Weight 336.45
AlogP 3.65
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 4.0
Polar Surface Area 57.56
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 24.0

Cross References

Resources Reference
ChEMBL CHEMBL2298196
PubChem 76309594
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