(3AS,4R,5R)-5-(3,4,5-TRIMETHOXY-PHENYL)-3,3A,4,5-TETRAHYDRO-2,7,9-TRIOXA-1-AZA-DICYCLOPENTA[A,G]NAPHTHALENE-4-CARBOXYLIC ACID

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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 CFCCTSIKLGARMK-BKTGTZMESA-N
Smiles COc1cc(cc(OC)c1OC)[C@H]2[C@H]([C@@H]3CON=C3c4cc5OCOc5cc24)C(=O)O
InChI
InChI=1S/C22H21NO8/c1-26-16-4-10(5-17(27-2)21(16)28-3)18-11-6-14-15(30-9-29-14)7-12(11)20-13(8-31-23-20)19(18)22(24)25/h4-7,13,18-19H,8-9H2,1-3H3,(H,24,25)/t13-,18+,19-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H21NO8
Molecular Weight 427.4
AlogP 2.38
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 105.04
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 31.0

Cross References

Resources Reference
ChEMBL CHEMBL317110
PubChem 10002623
CONTENTS