Keyword(s): Human Neurotoxin
Molecule Category Salt-form
EPA CompTox DTXSID2048909

Structure

InChI Key FZJYQGFGNHGSFX-PVQKIFDLSA-N
Smiles Cl.CN1CC[C@]23[C@H]4OC5=C(OC(C)=O)C=CC(C[C@@H]1[C@@H]2C=C[C@@H]4OC(C)=O)=C35
InChI
InChI=1S/C21H23NO5.ClH/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20;/h4-7,14-15,17,20H,8-10H2,1-3H3;1H/t14-,15+,17-,20-,21-;/m0./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H24ClNO5
Molecular Weight 405.13
AlogP 2.41
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 2.0
Polar Surface Area 65.07
Molecular species None
Aromatic Rings 1.0
Heavy Atoms 28.0

Cross References

Resources Reference
CAS NUMBER 1502-95-0
NORMAN SUSDAT