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CID 28203836

PubChem CID
28203836
Structure
CID 28203836_small.png
Molecular Formula
Status
Non-live
Molecular Weight
259.24 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28203836.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-[(2-oxo-1H-quinoline-4-carbonyl)amino]propanoate

2.1.2 InChI

InChI=1S/C13H12N2O4/c1-7(13(18)19)14-12(17)9-6-11(16)15-10-5-3-2-4-8(9)10/h2-7H,1H3,(H,14,17)(H,15,16)(H,18,19)/p-1/t7-/m0/s1

2.1.3 InChIKey

NNZPZDQFNMIOLE-ZETCQYMHSA-M

2.1.4 SMILES

C[C@@H](C(=O)[O-])NC(=O)C1=CC(=O)NC2=CC=CC=C21

2.2 Molecular Formula

C13H11N2O4-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
259.24 g/mol
Property Name
XLogP3-AA
Property Value
1
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
259.07188184 g/mol
Property Name
Monoisotopic Mass
Property Value
259.07188184 g/mol
Property Name
Topological Polar Surface Area
Property Value
98.3 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
438
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