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CID 38701123

PubChem CID
38701123
Structure
CID 38701123_small.png
Molecular Formula
Status
Non-live
Molecular Weight
328.8 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 38701123.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(3-chloro-4-fluorophenyl)-2,7-dimethylquinoline-3-carboxamide

2.1.2 InChI

InChI=1S/C18H14ClFN2O/c1-10-3-4-12-8-14(11(2)21-17(12)7-10)18(23)22-13-5-6-16(20)15(19)9-13/h3-9H,1-2H3,(H,22,23)

2.1.3 InChIKey

MSYAMGYPIRXXBQ-UHFFFAOYSA-N

2.1.4 SMILES

CC1=CC2=NC(=C(C=C2C=C1)C(=O)NC3=CC(=C(C=C3)F)Cl)C

2.2 Molecular Formula

C18H14ClFN2O

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
328.8 g/mol
Property Name
XLogP3-AA
Property Value
4.5
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
328.0778689 g/mol
Property Name
Monoisotopic Mass
Property Value
328.0778689 g/mol
Property Name
Topological Polar Surface Area
Property Value
42 A^2
Property Name
Heavy Atom Count
Property Value
23
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
435
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