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CID 53457240

PubChem CID
53457240
Structure
CID 53457240_small.png
Molecular Formula
Status
Non-live
Molecular Weight
490.7 g/mol
Dates
  • Create:
    2011-10-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 53457240.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[[2,2,2-trichloro-1-[(2-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoate

2.1.2 InChI

InChI=1S/C17H13Cl3N4O5S/c18-17(19,20)15(22-13(25)11-6-1-2-7-12(11)24(28)29)23-16(30)21-10-5-3-4-9(8-10)14(26)27/h1-8,15H,(H,22,25)(H,26,27)(H2,21,23,30)/p-1

2.1.3 InChIKey

ROYRRLXVBMHJCO-UHFFFAOYSA-M

2.1.4 SMILES

C1=CC=C(C(=C1)C(=O)NC(C(Cl)(Cl)Cl)NC(=S)NC2=CC=CC(=C2)C(=O)[O-])[N+](=O)[O-]

2.2 Molecular Formula

C17H12Cl3N4O5S-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
490.7 g/mol
Property Name
XLogP3-AA
Property Value
4.5
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
488.959399 g/mol
Property Name
Monoisotopic Mass
Property Value
488.959399 g/mol
Property Name
Topological Polar Surface Area
Property Value
171 A^2
Property Name
Heavy Atom Count
Property Value
30
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
667
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
1
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