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CID 29797718

PubChem CID
29797718
Structure
CID 29797718_small.png
Molecular Formula
Status
Non-live
Molecular Weight
323.1 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 29797718.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-[(2,3-dichlorobenzoyl)amino]-2-phenylacetate

2.1.2 InChI

InChI=1S/C15H11Cl2NO3/c16-11-8-4-7-10(12(11)17)14(19)18-13(15(20)21)9-5-2-1-3-6-9/h1-8,13H,(H,18,19)(H,20,21)/p-1/t13-/m0/s1

2.1.3 InChIKey

MCRDCZVBUXBZND-ZDUSSCGKSA-M

2.1.4 SMILES

C1=CC=C(C=C1)[C@@H](C(=O)[O-])NC(=O)C2=C(C(=CC=C2)Cl)Cl

2.2 Molecular Formula

C15H10Cl2NO3-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
323.1 g/mol
Property Name
XLogP3-AA
Property Value
4.4
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
3
Property Name
Exact Mass
Property Value
322.0037736 g/mol
Property Name
Monoisotopic Mass
Property Value
322.0037736 g/mol
Property Name
Topological Polar Surface Area
Property Value
69.2 A^2
Property Name
Heavy Atom Count
Property Value
21
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
380
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