ENDO-ATROPINE

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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 RKUNBYITZUJHSG-VFSICIBPSA-N
Smiles CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)[C@H](CO)c3ccccc3
InChI
InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15?,16-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H23NO3
Molecular Weight 289.37
AlogP 1.72
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 49.77
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 21.0

Cross References

Resources Reference
ChEMBL CHEMBL2449003
PubChem 154417
SureChEMBL SCHEMBL1649244
CONTENTS