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CID 52378335

PubChem CID
52378335
Structure
CID 52378335_small.png
Molecular Formula
Status
Non-live
Molecular Weight
322.81 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 52378335.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R)-N-[2-chloro-5-(diethylcarbamoyl)phenyl]-2,5-dihydro-1H-pyrrol-1-ium-2-carboxamide

2.1.2 InChI

InChI=1S/C16H20ClN3O2/c1-3-20(4-2)16(22)11-7-8-12(17)14(10-11)19-15(21)13-6-5-9-18-13/h5-8,10,13,18H,3-4,9H2,1-2H3,(H,19,21)/p+1/t13-/m1/s1

2.1.3 InChIKey

TZOPPLUQGOHQMD-CYBMUJFWSA-O

2.1.4 SMILES

CCN(CC)C(=O)C1=CC(=C(C=C1)Cl)NC(=O)[C@H]2C=CC[NH2+]2

2.2 Molecular Formula

C16H21ClN3O2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
322.81 g/mol
Property Name
XLogP3-AA
Property Value
2
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
5
Property Name
Exact Mass
Property Value
322.1322296 g/mol
Property Name
Monoisotopic Mass
Property Value
322.1322296 g/mol
Property Name
Topological Polar Surface Area
Property Value
66 A^2
Property Name
Heavy Atom Count
Property Value
22
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
437
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