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CID 27106257

PubChem CID
27106257
Structure
CID 27106257_small.png
Molecular Formula
Status
Non-live
Molecular Weight
404.5 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 27106257.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

cyclopropyl-[2-[ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]-2-oxoethyl]-[(2-fluorophenyl)methyl]azanium

2.1.2 InChI

InChI=1S/C21H26FN3O2S/c1-2-24(14-20(26)23-12-18-7-5-11-28-18)21(27)15-25(17-9-10-17)13-16-6-3-4-8-19(16)22/h3-8,11,17H,2,9-10,12-15H2,1H3,(H,23,26)/p+1

2.1.3 InChIKey

GLZUVEPYERNTLR-UHFFFAOYSA-O

2.1.4 SMILES

CCN(CC(=O)NCC1=CC=CS1)C(=O)C[NH+](CC2=CC=CC=C2F)C3CC3

2.2 Molecular Formula

C21H27FN3O2S+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
404.5 g/mol
Property Name
XLogP3-AA
Property Value
2.9
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
10
Property Name
Exact Mass
Property Value
404.18080145 g/mol
Property Name
Monoisotopic Mass
Property Value
404.18080145 g/mol
Property Name
Topological Polar Surface Area
Property Value
82.1 A^2
Property Name
Heavy Atom Count
Property Value
28
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
532
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