ALLOPUMILIOTOXIN 323B'

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Keyword(s): Human Neurotoxin
Molecule Category Free-form
EPA CompTox DTXSID10897084

Structure

InChI Key DQSBNMJLDZIARX-OSJHGSQXSA-N
Smiles [H][C@@]12CCCN1CC(=C/C(C)CC=C(/C)[C@@H](O)CC)[C@@H](O)[C@]2(C)O
InChI
InChI=1S/C19H33NO3/c1-5-16(21)14(3)9-8-13(2)11-15-12-20-10-6-7-17(20)19(4,23)18(15)22/h9,11,13,16-18,21-23H,5-8,10,12H2,1-4H3/b14-9+,15-11+/t13?,16-,17-,18+,19+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H33NO3
Molecular Weight 323.25
AlogP 2.25
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 63.93
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 109279-26-7
NORMAN SUSDAT
CONTENTS