N-CAFFEOYL-TRYPTOPHAN METHYL ESTER

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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 UCWDBALBSLPPRN-LKUPDRCFSA-N
Smiles COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)\C=C\c3ccc(O)c(O)c3
InChI
InChI=1S/C21H20N2O5/c1-28-21(27)17(11-14-12-22-16-5-3-2-4-15(14)16)23-20(26)9-7-13-6-8-18(24)19(25)10-13/h2-10,12,17,22,24-25H,11H2,1H3,(H,23,26)/b9-7+/t17-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H20N2O5
Molecular Weight 380.39
AlogP 3.06
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 7.0
Polar Surface Area 111.65
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 28.0

Cross References

Resources Reference
ChEMBL CHEMBL2297061
PubChem 76320446
CONTENTS