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CID 40424915

PubChem CID
40424915
Structure
CID 40424915_small.png
Molecular Formula
Status
Non-live
Molecular Weight
326.8 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 40424915.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

8-chloro-2-(3-ethoxyphenyl)quinoline-4-carboxylate

2.1.2 InChI

InChI=1S/C18H14ClNO3/c1-2-23-12-6-3-5-11(9-12)16-10-14(18(21)22)13-7-4-8-15(19)17(13)20-16/h3-10H,2H2,1H3,(H,21,22)/p-1

2.1.3 InChIKey

PFAGEXLXCWDYDH-UHFFFAOYSA-M

2.1.4 SMILES

CCOC1=CC=CC(=C1)C2=NC3=C(C=CC=C3Cl)C(=C2)C(=O)[O-]

2.2 Molecular Formula

C18H13ClNO3-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
326.8 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
4
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
326.0583960 g/mol
Property Name
Monoisotopic Mass
Property Value
326.0583960 g/mol
Property Name
Topological Polar Surface Area
Property Value
62.3 A^2
Property Name
Heavy Atom Count
Property Value
23
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
414
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