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CID 28912731

PubChem CID
28912731
Structure
CID 28912731_small.png
Molecular Formula
Status
Non-live
Molecular Weight
330.8 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28912731.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[6-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[1,2-a]pyridin-2-yl]ethylazanium

2.1.2 InChI

InChI=1S/C17H16ClN3O2/c18-12-2-4-16-20-13(5-6-19)17(21(16)10-12)11-1-3-14-15(9-11)23-8-7-22-14/h1-4,9-10H,5-8,19H2/p+1

2.1.3 InChIKey

YEHUMPOWMPMLOZ-UHFFFAOYSA-O

2.1.4 SMILES

C1COC2=C(O1)C=CC(=C2)C3=C(N=C4N3C=C(C=C4)Cl)CC[NH3+]

2.2 Molecular Formula

C17H17ClN3O2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
330.8 g/mol
Property Name
XLogP3-AA
Property Value
3.1
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
330.1009295 g/mol
Property Name
Monoisotopic Mass
Property Value
330.1009295 g/mol
Property Name
Topological Polar Surface Area
Property Value
63.4 A^2
Property Name
Heavy Atom Count
Property Value
23
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
413
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