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4356-52-9

4356-52-9 structural image
Product Name: glucobrassicin
Formula: C16H20N2O9S2
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COMPUTED DESCRIPTORS

Molecular Weight 448.5 g/mol
XLogP3 -0.1
Hydrogen Bond Donor Count 6
Hydrogen Bond Acceptor Count 11
Rotatable Bond Count 7
Exact Mass 448.06102257 g/mol
Monoisotopic Mass 448.06102257 g/mol
Topological Polar Surface Area 216 Ų
Heavy Atom Count 29
Formal Charge 0
Complexity 686
Isotope Atom Count 0
Defined Atom Stereocenter Count 5
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 1
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 1
Compound Is Canonicalized Yes

PRODUCT INTRODUCTION

description

3-Indolylmethyl glucosinolate is a natural product found in Brassica incana, Lepidium meyenii, and other organisms with data available.