PYRENOCINE L

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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 WIHKAOUSEUGLJZ-JTQLQIEISA-N
Smiles CCC[C@@H](CC1=C(CO)C(=CC(=O)O1)OC)OC(=O)C
InChI
InChI=1S/C14H20O6/c1-4-5-10(19-9(2)16)6-13-11(8-15)12(18-3)7-14(17)20-13/h7,10,15H,4-6,8H2,1-3H3/t10-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H20O6
Molecular Weight 284.31
AlogP 0.79
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 82.06
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 20.0

Cross References

Resources Reference
ChEMBL CHEMBL2288014
PubChem 76309266
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