ISOCONESSIMINE

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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 UBWOPONWVXRTKE-ALCLCTQTSA-N
Smiles CN[C@H]1CC[C@]2(C)[C@H]3CC[C@]45CN(C)[C@@H](C)[C@H]4CC[C@H]5[C@@H]3CC=C2C1
InChI
InChI=1S/C23H38N2/c1-15-19-7-8-21-18-6-5-16-13-17(24-3)9-11-22(16,2)20(18)10-12-23(19,21)14-25(15)4/h5,15,17-21,24H,6-14H2,1-4H3/t15-,17-,18+,19+,20-,21-,22-,23-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H38N2
Molecular Weight 342.56
AlogP 3.9
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 15.27
Molecular species BASE
Aromatic Rings 0.0
Heavy Atoms 25.0

Cross References

Resources Reference
ChEMBL CHEMBL371125
PubChem 11772257
SureChEMBL SCHEMBL12202548
CONTENTS