9-METHYL-12-PROPIONYL-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 VHUUVVHJMMGNDB-UHFFFAOYSA-N
Smiles CCC(=O)N1C2CC(C)(N/C/1=N\C#N)Oc3ccccc23
InChI
InChI=1S/C15H16N4O2/c1-3-13(20)19-11-8-15(2,18-14(19)17-9-16)21-12-7-5-4-6-10(11)12/h4-7,11H,3,8H2,1-2H3,(H,17,18)

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H16N4O2
Molecular Weight 284.31
AlogP 1.85
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 77.72
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 21.0

Cross References

Resources Reference
ChEMBL CHEMBL2252030
PubChem 76319144
CONTENTS