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CID 28181382

PubChem CID
28181382
Structure
CID 28181382_small.png
Molecular Formula
Status
Non-live
Molecular Weight
298.38 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28181382.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3R,6S)-6-methyl-N-(3-sulfamoylphenyl)piperidin-1-ium-3-carboxamide

2.1.2 InChI

InChI=1S/C13H19N3O3S/c1-9-5-6-10(8-15-9)13(17)16-11-3-2-4-12(7-11)20(14,18)19/h2-4,7,9-10,15H,5-6,8H2,1H3,(H,16,17)(H2,14,18,19)/p+1/t9-,10+/m0/s1

2.1.3 InChIKey

SSRZPMGHHIUQFL-VHSXEESVSA-O

2.1.4 SMILES

C[C@H]1CC[C@H](C[NH2+]1)C(=O)NC2=CC(=CC=C2)S(=O)(=O)N

2.2 Molecular Formula

C13H20N3O3S+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
298.38 g/mol
Property Name
XLogP3-AA
Property Value
0.1
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
298.12253768 g/mol
Property Name
Monoisotopic Mass
Property Value
298.12253768 g/mol
Property Name
Topological Polar Surface Area
Property Value
114 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
446
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
2
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