Keyword(s): Natural Toxins
Molecule Category Free-form

Structure

InChI Key DGQZGRIBSTXBJK-UHFFFAOYSA-N
Smiles CC(C)C(c1ccc(cc1)Cl)C(=O)OC(C#N)c1cccc(c1)Oc1ccccc1O
InChI
InChI=1S/C25H22ClNO4/c1-16(2)24(17-10-12-19(26)13-11-17)25(29)31-23(15-27)18-6-5-7-20(14-18)30-22-9-4-3-8-21(22)28/h3-14,16,23-24,28H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Weight 435.12
AlogP 6.39
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 79.55
Molecular species None
Aromatic Rings 3.0
Heavy Atoms 31.0

Cross References

Resources Reference
NORMAN SUSDAT
PubChem 188116