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CID 40424889

PubChem CID
40424889
Structure
CID 40424889_small.png
Molecular Formula
Status
Non-live
Molecular Weight
306.3 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 40424889.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-ethyl-2-(4-methoxyphenyl)quinoline-4-carboxylate

2.1.2 InChI

InChI=1S/C19H17NO3/c1-3-12-4-9-17-15(10-12)16(19(21)22)11-18(20-17)13-5-7-14(23-2)8-6-13/h4-11H,3H2,1-2H3,(H,21,22)/p-1

2.1.3 InChIKey

HVBSFINYLDLHJC-UHFFFAOYSA-M

2.1.4 SMILES

CCC1=CC2=C(C=C1)N=C(C=C2C(=O)[O-])C3=CC=C(C=C3)OC

2.2 Molecular Formula

C19H16NO3-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
306.3 g/mol
Property Name
XLogP3-AA
Property Value
4.8
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
306.11301837 g/mol
Property Name
Monoisotopic Mass
Property Value
306.11301837 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
400
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