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CID 40424490

PubChem CID
40424490
Structure
CID 40424490_small.png
Molecular Formula
Status
Non-live
Molecular Weight
296.7 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 40424490.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-chloro-2-(3-methylphenyl)quinoline-4-carboxylate

2.1.2 InChI

InChI=1S/C17H12ClNO2/c1-10-3-2-4-11(7-10)16-9-14(17(20)21)13-8-12(18)5-6-15(13)19-16/h2-9H,1H3,(H,20,21)/p-1

2.1.3 InChIKey

YNSCJHCAYOGRHL-UHFFFAOYSA-M

2.1.4 SMILES

CC1=CC(=CC=C1)C2=NC3=C(C=C(C=C3)Cl)C(=C2)C(=O)[O-]

2.2 Molecular Formula

C17H11ClNO2-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
296.7 g/mol
Property Name
XLogP3-AA
Property Value
5
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
1
Property Name
Exact Mass
Property Value
296.0478313 g/mol
Property Name
Monoisotopic Mass
Property Value
296.0478313 g/mol
Property Name
Topological Polar Surface Area
Property Value
53 A^2
Property Name
Heavy Atom Count
Property Value
21
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
383
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