EREMANTHIN

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Synonyms
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 BWRZDLYJNURUHS-XUXIUFHCSA-N
Smiles CC1=CC[C@@H]2[C@H](OC(=O)C2=C)[C@@H]3[C@H]1CCC3=C
InChI
InChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h4,11-14H,2-3,5-7H2,1H3/t11-,12-,13-,14-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H18O2
Molecular Weight 230.3
AlogP 3.23
Hydrogen Bond Acceptor 2.0
Polar Surface Area 26.3
Heavy Atoms 17.0

Cross References

Resources Reference
ChEMBL CHEMBL451364
PubChem 100572
SureChEMBL SCHEMBL9516039
CONTENTS