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CID 25948365

PubChem CID
25948365
Structure
CID 25948365_small.png
Molecular Formula
Status
Non-live
Molecular Weight
333.36 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 25948365.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,4-difluoro-N-[6-(4-methylpiperazin-4-ium-1-yl)pyridin-3-yl]benzamide

2.1.2 InChI

InChI=1S/C17H18F2N4O/c1-22-6-8-23(9-7-22)16-5-3-13(11-20-16)21-17(24)14-4-2-12(18)10-15(14)19/h2-5,10-11H,6-9H2,1H3,(H,21,24)/p+1

2.1.3 InChIKey

KANDBKCTVMZRAX-UHFFFAOYSA-O

2.1.4 SMILES

C[NH+]1CCN(CC1)C2=NC=C(C=C2)NC(=O)C3=C(C=C(C=C3)F)F

2.2 Molecular Formula

C17H19F2N4O+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
333.36 g/mol
Property Name
XLogP3-AA
Property Value
2.2
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
333.15269257 g/mol
Property Name
Monoisotopic Mass
Property Value
333.15269257 g/mol
Property Name
Topological Polar Surface Area
Property Value
49.7 A^2
Property Name
Heavy Atom Count
Property Value
24
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
431
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