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CID 44770859

PubChem CID
44770859
Structure
CID 44770859_small.png
Molecular Formula
Status
Non-live
Molecular Weight
401.3 g/mol
Dates
  • Create:
    2010-03-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44770859.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-bromo-1'-(pyridine-3-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one

2.1.2 InChI

InChI=1S/C19H17BrN2O3/c20-14-3-4-17-15(10-14)16(23)11-19(25-17)5-8-22(9-6-19)18(24)13-2-1-7-21-12-13/h1-4,7,10,12H,5-6,8-9,11H2

2.1.3 InChIKey

CCLPQHLSHAFRGS-UHFFFAOYSA-N

2.1.4 SMILES

C1CN(CCC12CC(=O)C3=C(O2)C=CC(=C3)Br)C(=O)C4=CN=CC=C4

2.2 Molecular Formula

C19H17BrN2O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
401.3 g/mol
Property Name
XLogP3-AA
Property Value
2.5
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
1
Property Name
Exact Mass
Property Value
400.04225 g/mol
Property Name
Monoisotopic Mass
Property Value
400.04225 g/mol
Property Name
Topological Polar Surface Area
Property Value
59.5 A^2
Property Name
Heavy Atom Count
Property Value
25
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
533
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS