CANDICINE

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Keyword(s): Natural Toxins
Molecule Category Free-form
UNII 5V2TJ5H9Z8

Structure

InChI Key PTOJXIKSKSASRB-UHFFFAOYSA-O
Smiles C[N+](C)(C)CCC1=CC=C(C=C1)O
InChI
InChI=1S/C11H17NO/c1-12(2,3)9-8-10-4-6-11(13)7-5-10/h4-7H,8-9H2,1-3H3/p+1

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H18NO
Molecular Weight 180.14
AlogP 1.64
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 20.23
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 6656-13-9
NORMAN SUSDAT
FDA SRS 5V2TJ5H9Z8
PubChem 23135
ChemSpider 21647.0
CONTENTS