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CID 51860486

PubChem CID
51860486
Structure
CID 51860486_small.png
Molecular Formula
Status
Non-live
Molecular Weight
299.80 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51860486.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[(5S)-5-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]propylazanium

2.1.2 InChI

InChI=1S/C13H15ClN2O2S/c14-10-4-2-9(3-5-10)8-11-12(17)16(7-1-6-15)13(18)19-11/h2-5,11H,1,6-8,15H2/p+1/t11-/m0/s1

2.1.3 InChIKey

BIXAQPPSEWFXAU-NSHDSACASA-O

2.1.4 SMILES

C1=CC(=CC=C1C[C@H]2C(=O)N(C(=O)S2)CCC[NH3+])Cl

2.2 Molecular Formula

C13H16ClN2O2S+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
299.80 g/mol
Property Name
XLogP3-AA
Property Value
2.3
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
5
Property Name
Exact Mass
Property Value
299.0621016 g/mol
Property Name
Monoisotopic Mass
Property Value
299.0621016 g/mol
Property Name
Topological Polar Surface Area
Property Value
90.3 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
346
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