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CID 42221837

PubChem CID
42221837
Structure
CID 42221837_small.png
Molecular Formula
Status
Non-live
Molecular Weight
305.3 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 42221837.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-(dimethylamino)-6-methyl-2-phenylquinoline-4-carboxylate

2.1.2 InChI

InChI=1S/C19H18N2O2/c1-12-9-10-15-14(11-12)16(19(22)23)18(21(2)3)17(20-15)13-7-5-4-6-8-13/h4-11H,1-3H3,(H,22,23)/p-1

2.1.3 InChIKey

HBAXIHNQYMYWTK-UHFFFAOYSA-M

2.1.4 SMILES

CC1=CC2=C(C=C1)N=C(C(=C2C(=O)[O-])N(C)C)C3=CC=CC=C3

2.2 Molecular Formula

C19H17N2O2-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
305.3 g/mol
Property Name
XLogP3-AA
Property Value
4.5
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
2
Property Name
Exact Mass
Property Value
305.129002789 g/mol
Property Name
Monoisotopic Mass
Property Value
305.129002789 g/mol
Property Name
Topological Polar Surface Area
Property Value
56.3 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