CIS-3-(3,4-DIMETHOXYPHENYL)-6-STYRYLCOUMARIN

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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 WQPDXCLEDLAZPT-HJWRWDBZSA-N
Smiles COc1ccc(cc1OC)C2=Cc3cc(\C=C/c4ccccc4)ccc3OC2=O
InChI
InChI=1S/C25H20O4/c1-27-23-13-11-19(16-24(23)28-2)21-15-20-14-18(10-12-22(20)29-25(21)26)9-8-17-6-4-3-5-7-17/h3-16H,1-2H3/b9-8-

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H20O4
Molecular Weight 384.42
AlogP 5.33
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 44.76
Heavy Atoms 29.0

Cross References

Resources Reference
ChEMBL CHEMBL2282866
PubChem 76334449
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