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CID 33747124

PubChem CID
33747124
Structure
CID 33747124_small.png
Molecular Formula
Status
Non-live
Molecular Weight
220.63 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 33747124.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-chloro-8-methylquinoline-4-carboxylate

2.1.2 InChI

InChI=1S/C11H8ClNO2/c1-6-2-3-8(12)9-7(11(14)15)4-5-13-10(6)9/h2-5H,1H3,(H,14,15)/p-1

2.1.3 InChIKey

SMQWKOZYRMNUGC-UHFFFAOYSA-M

2.1.4 SMILES

CC1=C2C(=C(C=C1)Cl)C(=CC=N2)C(=O)[O-]

2.2 Molecular Formula

C11H7ClNO2-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
220.63 g/mol
Property Name
XLogP3-AA
Property Value
3.4
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
0
Property Name
Exact Mass
Property Value
220.0165312 g/mol
Property Name
Monoisotopic Mass
Property Value
220.0165312 g/mol
Property Name
Topological Polar Surface Area
Property Value
53 A^2
Property Name
Heavy Atom Count
Property Value
15
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
253
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