CHEMICAL AND PHYSICAL PROPERTIES
Collision Cross Section | 186.4 Ų [M+H]+ [CCS Type: TW, Method: calibrated with polyalanine and drug standards] |
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COMPUTED DESCRIPTORS
Molecular Weight | 413.2 g/mol |
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XLogP3 | 4.4 |
Hydrogen Bond Donor Count | 1 |
Hydrogen Bond Acceptor Count | 7 |
Rotatable Bond Count | 3 |
Exact Mass | 412.0116582 g/mol |
Monoisotopic Mass | 412.0116582 g/mol |
Topological Polar Surface Area | 91.3 Ų |
Heavy Atom Count | 27 |
Formal Charge | 0 |
Complexity | 588 |
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
8,10-dichloro-9-hydroxy-3-methoxy-1,7-dimethyl-6-oxo-2-benzo[b][1,4]benzodioxepincarboxylic acid methyl ester is a carbonyl compound.