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CID 44770689

PubChem CID
44770689
Structure
CID 44770689_small.png
Molecular Formula
Status
Non-live
Molecular Weight
362.4 g/mol
Dates
  • Create:
    2010-03-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44770689.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[(6-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)methyl]benzonitrile

2.1.2 InChI

InChI=1S/C22H22N2O3/c1-26-18-6-7-21-19(12-18)20(25)13-22(27-21)8-10-24(11-9-22)15-17-4-2-16(14-23)3-5-17/h2-7,12H,8-11,13,15H2,1H3

2.1.3 InChIKey

LGQGFSCGYGUZEX-UHFFFAOYSA-N

2.1.4 SMILES

COC1=CC2=C(C=C1)OC3(CCN(CC3)CC4=CC=C(C=C4)C#N)CC2=O

2.2 Molecular Formula

C22H22N2O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
362.4 g/mol
Property Name
XLogP3-AA
Property Value
3
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
362.16304257 g/mol
Property Name
Monoisotopic Mass
Property Value
362.16304257 g/mol
Property Name
Topological Polar Surface Area
Property Value
62.6 A^2
Property Name
Heavy Atom Count
Property Value
27
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
582
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