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CID 38999970

PubChem CID
38999970
Structure
CID 38999970_small.png
Molecular Formula
Status
Non-live
Molecular Weight
283.69 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 38999970.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-chloro-2-pyridin-4-ylquinoline-4-carboxylate

2.1.2 InChI

InChI=1S/C15H9ClN2O2/c16-11-2-1-3-12-14(11)10(15(19)20)8-13(18-12)9-4-6-17-7-5-9/h1-8H,(H,19,20)/p-1

2.1.3 InChIKey

RZBYQPUAEAKDNC-UHFFFAOYSA-M

2.1.4 SMILES

C1=CC2=C(C(=C1)Cl)C(=CC(=N2)C3=CC=NC=C3)C(=O)[O-]

2.2 Molecular Formula

C15H8ClN2O2-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
283.69 g/mol
Property Name
XLogP3-AA
Property Value
3.6
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
1
Property Name
Exact Mass
Property Value
283.0274302 g/mol
Property Name
Monoisotopic Mass
Property Value
283.0274302 g/mol
Property Name
Topological Polar Surface Area
Property Value
65.9 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
354
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