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CID 39120310

PubChem CID
39120310
Structure
CID 39120310_small.png
Molecular Formula
Status
Non-live
Molecular Weight
336.79 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39120310.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[6-chloro-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]imidazo[1,2-a]pyridin-2-yl]acetate

2.1.2 InChI

InChI=1S/C16H20ClN3O3/c1-10-6-19(7-11(2)23-10)9-14-13(5-16(21)22)18-15-4-3-12(17)8-20(14)15/h3-4,8,10-11H,5-7,9H2,1-2H3,(H,21,22)/p-1/t10-,11+

2.1.3 InChIKey

WOGMKJYNCVZSJY-PHIMTYICSA-M

2.1.4 SMILES

C[C@@H]1CN(C[C@@H](O1)C)CC2=C(N=C3N2C=C(C=C3)Cl)CC(=O)[O-]

2.2 Molecular Formula

C16H19ClN3O3-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
336.79 g/mol
Property Name
XLogP3-AA
Property Value
0.6
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
336.1114942 g/mol
Property Name
Monoisotopic Mass
Property Value
336.1114942 g/mol
Property Name
Topological Polar Surface Area
Property Value
69.9 A^2
Property Name
Heavy Atom Count
Property Value
23
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
423
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
2
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