4,5-DIHYDRO-7-PENTOXY-TETRAZOLO[1,5-A]QUINOLINE

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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 MHUZVPJVDPIJFI-UHFFFAOYSA-N
Smiles CCCCCOc1ccc2c(CCc3nnnn23)c1
InChI
InChI=1S/C14H18N4O/c1-2-3-4-9-19-12-6-7-13-11(10-12)5-8-14-15-16-17-18(13)14/h6-7,10H,2-5,8-9H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H18N4O
Molecular Weight 258.32
AlogP 3.07
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 52.83
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 19.0

Cross References

Resources Reference
ChEMBL CHEMBL2238438
PubChem 76333581
CONTENTS