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CID 39176122

PubChem CID
39176122
Structure
CID 39176122_small.png
Molecular Formula
Status
Non-live
Molecular Weight
336.4 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39176122.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[[2-(3,4-dimethylphenyl)imidazo[1,2-a]pyridin-6-yl]amino]-4-oxobutanoate

2.1.2 InChI

InChI=1S/C19H19N3O3/c1-12-3-4-14(9-13(12)2)16-11-22-10-15(5-6-17(22)21-16)20-18(23)7-8-19(24)25/h3-6,9-11H,7-8H2,1-2H3,(H,20,23)(H,24,25)/p-1

2.1.3 InChIKey

RIMDTXWMAGMRLG-UHFFFAOYSA-M

2.1.4 SMILES

CC1=C(C=C(C=C1)C2=CN3C=C(C=CC3=N2)NC(=O)CCC(=O)[O-])C

2.2 Molecular Formula

C19H18N3O3-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
336.4 g/mol
Property Name
XLogP3-AA
Property Value
3.4
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
336.13481644 g/mol
Property Name
Monoisotopic Mass
Property Value
336.13481644 g/mol
Property Name
Topological Polar Surface Area
Property Value
86.5 A^2
Property Name
Heavy Atom Count
Property Value
25
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
493
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