(S)-N-TRANS-FERULOYLOCTOPAMINE

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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 VJSCHQMOTSXAKB-UOWSJYKBSA-N
Smiles COc1cc(\C=C\C(=O)NC[C@@H](O)c2ccc(O)cc2)ccc1O
InChI
InChI=1S/C18H19NO5/c1-24-17-10-12(2-8-15(17)21)3-9-18(23)19-11-16(22)13-4-6-14(20)7-5-13/h2-10,16,20-22H,11H2,1H3,(H,19,23)/b9-3+/t16-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H19NO5
Molecular Weight 329.35
AlogP 2.08
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 6.0
Polar Surface Area 99.02
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 24.0

Cross References

Resources Reference
ChEMBL CHEMBL465182
PubChem 10042201
SureChEMBL SCHEMBL4254661
ZINC ZINC03819459
CONTENTS