9-METHYL-12-PYRIDIN-2-YLMETHYL-8-OXA-10,12-DIAZA-TRICYCLO[7.3.1.02,7]TRIDECA-2,4,6-TRIEN-11-YLIDENE-CYANAMIDE

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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 ZYVSDJIJCDESAH-UHFFFAOYSA-N
Smiles CC12CC(N(Cc3ccccn3)\C(=N\C#N)\N1)c4ccccc4O2
InChI
InChI=1S/C18H17N5O/c1-18-10-15(14-7-2-3-8-16(14)24-18)23(17(22-18)21-12-19)11-13-6-4-5-9-20-13/h2-9,15H,10-11H2,1H3,(H,21,22)

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H17N5O
Molecular Weight 319.36
AlogP 2.04
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 73.53
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 24.0

Cross References

Resources Reference
ChEMBL CHEMBL2252021
PubChem 76326365
CONTENTS