Keyword(s): Natural Toxins
Molecule Category Free-form
EPA CompTox DTXSID70331757

Structure

InChI Key BXWVSGUITWLTOD-CABCVRRESA-N
Smiles COC1=C(O)C=C2[C@H]3CN(C)[C@@H](CC2=C1)C1=CC2=C(OCO2)C=C31
InChI
InChI=1S/C19H19NO4/c1-20-8-14-11-5-16(21)17(22-2)4-10(11)3-15(20)13-7-19-18(6-12(13)14)23-9-24-19/h4-7,14-15,21H,3,8-9H2,1-2H3/t14-,15+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H19NO4
Molecular Weight 325.13
AlogP 2.8
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 51.16
Molecular species None
Aromatic Rings 2.0
Heavy Atoms 24.0

Cross References

Resources Reference
CAS NUMBER 10481-92-2
NORMAN SUSDAT
PubChem 442164
ChemSpider 30791186.0