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CID 44770821

PubChem CID
44770821
Structure
CID 44770821_small.png
Molecular Formula
Status
Non-live
Molecular Weight
436.3 g/mol
Dates
  • Create:
    2010-03-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44770821.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1'-[(1-bromonaphthalen-2-yl)methyl]spiro[3H-chromene-2,4'-piperidine]-4-one

2.1.2 InChI

InChI=1S/C24H22BrNO2/c25-23-18(10-9-17-5-1-2-6-19(17)23)16-26-13-11-24(12-14-26)15-21(27)20-7-3-4-8-22(20)28-24/h1-10H,11-16H2

2.1.3 InChIKey

SSSMVTCFGBNJGB-UHFFFAOYSA-N

2.1.4 SMILES

C1CN(CCC12CC(=O)C3=CC=CC=C3O2)CC4=C(C5=CC=CC=C5C=C4)Br

2.2 Molecular Formula

C24H22BrNO2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
436.3 g/mol
Property Name
XLogP3-AA
Property Value
5.2
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
435.08339 g/mol
Property Name
Monoisotopic Mass
Property Value
435.08339 g/mol
Property Name
Topological Polar Surface Area
Property Value
29.5 A^2
Property Name
Heavy Atom Count
Property Value
28
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
573
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