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482-48-4

482-48-4 structural image
Product Name: ISOBERGAPTEN
Formula: C12H8O4
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CHEMICAL AND PHYSICAL PROPERTIES

Collision Cross Section 139.8 Ų [M+H]+ [CCS Type: TW, Method: calibrated with polyalanine and drug standards]
Kovats Retention Index 2016 2015.1

COMPUTED DESCRIPTORS

Molecular Weight 216.19 g/mol
XLogP3 2
Hydrogen Bond Donor Count 0
Hydrogen Bond Acceptor Count 4
Rotatable Bond Count 1
Exact Mass 216.04225873 g/mol
Monoisotopic Mass 216.04225873 g/mol
Topological Polar Surface Area 48.7 Ų
Heavy Atom Count 16
Formal Charge 0
Complexity 325
Isotope Atom Count 0
Defined Atom Stereocenter Count 0
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 1
Compound Is Canonicalized Yes

PRODUCT INTRODUCTION

description

Isobergapten is a furanocoumarin.