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CID 28881178

PubChem CID
28881178
Structure
CID 28881178_small.png
Molecular Formula
Status
Non-live
Molecular Weight
337.6 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28881178.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-piperazin-4-ium-1-yl-N-(2,4,6-trichlorophenyl)propanamide

2.1.2 InChI

InChI=1S/C13H16Cl3N3O/c1-8(19-4-2-17-3-5-19)13(20)18-12-10(15)6-9(14)7-11(12)16/h6-8,17H,2-5H2,1H3,(H,18,20)/p+1/t8-/m0/s1

2.1.3 InChIKey

UFWSZFQFNCLORZ-QMMMGPOBSA-O

2.1.4 SMILES

C[C@@H](C(=O)NC1=C(C=C(C=C1Cl)Cl)Cl)N2CC[NH2+]CC2

2.2 Molecular Formula

C13H17Cl3N3O+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
337.6 g/mol
Property Name
XLogP3-AA
Property Value
2.8
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
336.043720 g/mol
Property Name
Monoisotopic Mass
Property Value
336.043720 g/mol
Property Name
Topological Polar Surface Area
Property Value
49 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
327
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
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