An official website of the United States government

CID 39369344

PubChem CID
39369344
Structure
CID 39369344_small.png
Molecular Formula
Status
Non-live
Molecular Weight
269.27 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39369344.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[acetyl(pyridin-3-ylmethyl)amino]benzoate

2.1.2 InChI

InChI=1S/C15H14N2O3/c1-11(18)17(10-12-4-3-7-16-9-12)14-6-2-5-13(8-14)15(19)20/h2-9H,10H2,1H3,(H,19,20)/p-1

2.1.3 InChIKey

SROSIUUBBNWKMP-UHFFFAOYSA-M

2.1.4 SMILES

CC(=O)N(CC1=CN=CC=C1)C2=CC=CC(=C2)C(=O)[O-]

2.2 Molecular Formula

C15H13N2O3-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
269.27 g/mol
Property Name
XLogP3-AA
Property Value
1.9
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
269.09261728 g/mol
Property Name
Monoisotopic Mass
Property Value
269.09261728 g/mol
Property Name
Topological Polar Surface Area
Property Value
73.3 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
354
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
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